2-decyl-2-methyl-1-(2-methyltetradecyl)cyclohexane-1-carboxylic acid

C33H64O2 — CID 170305020

IUPAC2-decyl-2-methyl-1-(2-methyltetradecyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCCCCCCCC(C)CC1(C(=O)O)CCCCC1(C)CCCCCCCCCC
InChIInChI=1S/C33H64O2/c1-5-7-9-11-13-15-16-17-19-21-25-30(3)29-33(31(34)35)28-24-23-27-32(33,4)26-22-20-18-14-12-10-8-6-2/h30H,5-29H2,1-4H3,(H,34,35)
InChIKeyVZUKCOMYCSRCHX-UHFFFAOYSA-N
MW492.87 g/mol
LogP11.51
Rot. Bonds23

About 2-decyl-2-methyl-1-(2-methyltetradecyl)cyclohexane-1-carboxylic acid

2-decyl-2-methyl-1-(2-methyltetradecyl)cyclohexane-1-carboxylic acid (PubChem CID 170305020) has the molecular formula C33H64O2 and a molecular weight of 492.87 g/mol. Its IUPAC name is 2-decyl-2-methyl-1-(2-methyltetradecyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-decyl-2-methyl-1-(2-methyltetradecyl)cyclohexane-1-carboxylic acid
PubChem CID170305020
Molecular FormulaC33H64O2
Molecular Weight492.87 g/mol
Exact Mass492.49
IUPAC Name2-decyl-2-methyl-1-(2-methyltetradecyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCCCCCCCC(C)CC1(C(=O)O)CCCCC1(C)CCCCCCCCCC
InChIInChI=1S/C33H64O2/c1-5-7-9-11-13-15-16-17-19-21-25-30(3)29-33(31(34)35)28-24-23-27-32(33,4)26-22-20-18-14-12-10-8-6-2/h30H,5-29H2,1-4H3,(H,34,35)
InChIKeyVZUKCOMYCSRCHX-UHFFFAOYSA-N
XLogP11.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.87
LogP ≤ 511.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2-dimethyl-2-pentylcyclopentane-1-carboxylic acid
CID 175391095
1-(6-methylheptyl)-2-(10-methylundecyl)cyclohexane-1,2-dicarboxylic acid
CID 151307557
1,2-di(heptan-2-yl)cyclohexane-1,2-dicarboxylic acid
CID 68777214
(3S)-3-methylhexadecanoic acid
CID 54227409
3-methylnonadecanoic acid
CID 13392624
1-octylcyclononane-1-carboxylic acid
CID 71245674
2,2,5-trimethylundecan-3-one
CID 177435027
1-nonylcyclooctane-1-carboxylic acid
CID 80609308
2-(1-octylcyclopentyl)propanoic acid
CID 175475945
1-decyl-1,2,2-trimethylcyclooctane
CID 150686045
3-methyloctanoic acid
CID 5312327
1-heptyl-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 65423946

Frequently Asked Questions

What is the IUPAC name of 2-decyl-2-methyl-1-(2-methyltetradecyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-decyl-2-methyl-1-(2-methyltetradecyl)cyclohexane-1-carboxylic acid (CID 170305020) is 2-decyl-2-methyl-1-(2-methyltetradecyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-decyl-2-methyl-1-(2-methyltetradecyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-decyl-2-methyl-1-(2-methyltetradecyl)cyclohexane-1-carboxylic acid is CCCCCCCCCCCCC(C)CC1(C(=O)O)CCCCC1(C)CCCCCCCCCC.
What is the InChIKey of 2-decyl-2-methyl-1-(2-methyltetradecyl)cyclohexane-1-carboxylic acid?
The InChIKey is VZUKCOMYCSRCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H64O2/c1-5-7-9-11-13-15-16-17-19-21-25-30(3)29-33(31(34)35)28-24-23-27-32(33,4)26-22-20-18-14-12-10-8-6-2/h30H,5-29H2,1-4H3,(H,34,35).
What are the key properties of 2-decyl-2-methyl-1-(2-methyltetradecyl)cyclohexane-1-carboxylic acid?
2-decyl-2-methyl-1-(2-methyltetradecyl)cyclohexane-1-carboxylic acid has a molecular weight of 492.87 g/mol, XLogP of 11.51, 23 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyl-2-methyl-1-(2-methyltetradecyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 170305020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).