1,2-di(heptan-2-yl)cyclohexane-1,2-dicarboxylic acid

C22H40O4 — CID 68777214

IUPAC1,2-di(heptan-2-yl)cyclohexane-1,2-dicarboxylic acid
SMILESCCCCCC(C)C1(C(=O)O)CCCCC1(C(=O)O)C(C)CCCCC
InChIInChI=1S/C22H40O4/c1-5-7-9-13-17(3)21(19(23)24)15-11-12-16-22(21,20(25)26)18(4)14-10-8-6-2/h17-18H,5-16H2,1-4H3,(H,23,24)(H,25,26)
InChIKeyRYCARKVBFVCWMM-UHFFFAOYSA-N
MW368.56 g/mol
LogP6.14
Rot. Bonds12

About 1,2-di(heptan-2-yl)cyclohexane-1,2-dicarboxylic acid

1,2-di(heptan-2-yl)cyclohexane-1,2-dicarboxylic acid (PubChem CID 68777214) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is 1,2-di(heptan-2-yl)cyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1,2-di(heptan-2-yl)cyclohexane-1,2-dicarboxylic acid
PubChem CID68777214
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Name1,2-di(heptan-2-yl)cyclohexane-1,2-dicarboxylic acid
SMILESCCCCCC(C)C1(C(=O)O)CCCCC1(C(=O)O)C(C)CCCCC
InChIInChI=1S/C22H40O4/c1-5-7-9-13-17(3)21(19(23)24)15-11-12-16-22(21,20(25)26)18(4)14-10-8-6-2/h17-18H,5-16H2,1-4H3,(H,23,24)(H,25,26)
InChIKeyRYCARKVBFVCWMM-UHFFFAOYSA-N
XLogP6.14
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[1-[(2S)-heptan-2-yl]cyclohexyl]urea
CID 143105334
N-[(2R)-heptan-2-yl]-1-methylcyclopentane-1-carboxamide
CID 97027522
1-[2-(heptan-2-ylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 43578366
2-decyl-2-methyl-1-(2-methyltetradecyl)cyclohexane-1-carboxylic acid
CID 170305020
1-(1-methylcyclopentyl)nonan-1-ol
CID 115784043
1-(1-methylcyclopentyl)heptan-1-ol
CID 115783527
2-(1-octylcyclopentyl)propanoic acid
CID 175475945
1-nonylcyclooctane-1-carboxylic acid
CID 80609308
1-octylcyclononane-1-carboxylic acid
CID 71245674
1-(1-hydroxydodecyl)cyclohexan-1-ol
CID 23056048
1-(1-hydroxytridecyl)cyclohexan-1-ol
CID 103451628
1-benzyl-2-(2-hydroxyheptan-3-yl)cyclohexane-1,2-dicarboxylic acid
CID 121349025

Frequently Asked Questions

What is the IUPAC name of 1,2-di(heptan-2-yl)cyclohexane-1,2-dicarboxylic acid?
The IUPAC name of 1,2-di(heptan-2-yl)cyclohexane-1,2-dicarboxylic acid (CID 68777214) is 1,2-di(heptan-2-yl)cyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for 1,2-di(heptan-2-yl)cyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for 1,2-di(heptan-2-yl)cyclohexane-1,2-dicarboxylic acid is CCCCCC(C)C1(C(=O)O)CCCCC1(C(=O)O)C(C)CCCCC.
What is the InChIKey of 1,2-di(heptan-2-yl)cyclohexane-1,2-dicarboxylic acid?
The InChIKey is RYCARKVBFVCWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O4/c1-5-7-9-13-17(3)21(19(23)24)15-11-12-16-22(21,20(25)26)18(4)14-10-8-6-2/h17-18H,5-16H2,1-4H3,(H,23,24)(H,25,26).
What are the key properties of 1,2-di(heptan-2-yl)cyclohexane-1,2-dicarboxylic acid?
1,2-di(heptan-2-yl)cyclohexane-1,2-dicarboxylic acid has a molecular weight of 368.56 g/mol, XLogP of 6.14, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-di(heptan-2-yl)cyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 68777214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).