1 2D Structure

2D Structure

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 Formula	C₁₄H₁₄O₄
Molecular Weight	246.26 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	246.08920892 g/mol
Monoisotopic Mass	246.08920892 g/mol
Topological Polar Surface Area	52.6 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	344
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 146464-90-6