Please Wait
Applying Filters...
Menu
Xls
2D Structure
Also known as: Schembl797992, Ndi5001, Ndi-5001, 1,1'-(1,12-dodecanediyl)bis[cyclopropanecarboxylic acid], Cyclopropanecarboxylic acid, 1,1'-(1,12-dodecanediyl)bis-, 1-[12-(1 carboxycyclopropyl)dodecyl]cyclopropane-1-carboxylic acid
Molecular Formula
C20H34O4
Molecular Weight
338.5  g/mol
InChI Key
KMDNTTRTPDGHSX-UHFFFAOYSA-N
FDA UNII
WJP2HBU8UU

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
1-[12-(1-carboxycyclopropyl)dodecyl]cyclopropane-1-carboxylic acid
2.1.2 InChI
InChI=1S/C20H34O4/c21-17(22)19(13-14-19)11-9-7-5-3-1-2-4-6-8-10-12-20(15-16-20)18(23)24/h1-16H2,(H,21,22)(H,23,24)
2.1.3 InChI Key
KMDNTTRTPDGHSX-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1CC1(CCCCCCCCCCCCC2(CC2)C(=O)O)C(=O)O
2.2 Other Identifiers
2.2.1 UNII
WJP2HBU8UU
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. Schembl797992

2. Ndi5001

3. Ndi-5001

4. 1,1'-(1,12-dodecanediyl)bis[cyclopropanecarboxylic Acid]

5. Cyclopropanecarboxylic Acid, 1,1'-(1,12-dodecanediyl)bis-

6. 1-[12-(1 Carboxycyclopropyl)dodecyl]cyclopropane-1-carboxylic Acid

7. 1365571-66-9

2.4 Create Date
2012-04-23
3 Chemical and Physical Properties
Molecular Weight 338.5 g/mol
Molecular Formula C20H34O4
XLogP36
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count15
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area74.6
Heavy Atom Count24
Formal Charge0
Complexity381
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1