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Also known as: 146464-90-6, Alpha-propargylhomoterephthalic acid dimethyl ester, Methyl 4-(1-methoxy-1-oxo-4-pentyn-2-yl)benzoate, Schembl15075286, Bcp12287, Cs-m1825
Molecular Formula
C14H14O4
Molecular Weight
246.26  g/mol
InChI Key
WPUHVBXXNXFUJZ-UHFFFAOYSA-N

CAS 146464-90-6
1 2D Structure

CAS 146464-90-6

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
methyl 4-(1-methoxy-1-oxopent-4-yn-2-yl)benzoate
2.1.2 InChI
InChI=1S/C14H14O4/c1-4-5-12(14(16)18-3)10-6-8-11(9-7-10)13(15)17-2/h1,6-9,12H,5H2,2-3H3
2.1.3 InChI Key
WPUHVBXXNXFUJZ-UHFFFAOYSA-N
2.1.4 Canonical SMILES
COC(=O)C1=CC=C(C=C1)C(CC#C)C(=O)OC
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 146464-90-6

2. Alpha-propargylhomoterephthalic Acid Dimethyl Ester

3. Methyl 4-(1-methoxy-1-oxo-4-pentyn-2-yl)benzoate

4. Schembl15075286

5. Bcp12287

6. Cs-m1825

7. Wfa46490

8. Akos015916962

9. Benzeneacetic Acid, 4-(methoxycarbonyl)-?-2-propyn-1-yl-, Methyl Ester

10. Cs-14076

11. A-propargylhomoterephthalic Acid Dimethyl Ester

12. A1-03606

13. Alpha-prop Argylhomoterephthalic Acid Dimethyl Ester

14. Benzeneacetic Acid, 4-(methoxycarbonyl)--2-propyn-1-yl-, Methyl Ester

15. Benzeneacetic Acid, 4-(methoxycarbonyl)-2-propyn-1-yl-, Methyl Ester

16. Benzeneacetic Acid, 4-(methoxycarbonyl)-alpha-2-propyn-1-yl-, Methyl Ester

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 246.26 g/mol
Molecular Formula C14H14O4
XLogP32.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass246.08920892 g/mol
Monoisotopic Mass246.08920892 g/mol
Topological Polar Surface Area52.6 Ų
Heavy Atom Count18
Formal Charge0
Complexity344
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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