1-(6-methylheptyl)-2-(10-methylundecyl)cyclohexane-1,2-dicarboxylic acid

C28H52O4 — CID 151307557

IUPAC1-(6-methylheptyl)-2-(10-methylundecyl)cyclohexane-1,2-dicarboxylic acid
SMILESCC(C)CCCCCCCCCC1(C(=O)O)CCCCC1(CCCCCC(C)C)C(=O)O
InChIInChI=1S/C28H52O4/c1-23(2)17-11-8-6-5-7-9-13-19-27(25(29)30)21-15-16-22-28(27,26(31)32)20-14-10-12-18-24(3)4/h23-24H,5-22H2,1-4H3,(H,29,30)(H,31,32)
InChIKeyODSQDIPROUWNLM-UHFFFAOYSA-N
MW452.72 g/mol
LogP8.48
Rot. Bonds18

About 1-(6-methylheptyl)-2-(10-methylundecyl)cyclohexane-1,2-dicarboxylic acid

1-(6-methylheptyl)-2-(10-methylundecyl)cyclohexane-1,2-dicarboxylic acid (PubChem CID 151307557) has the molecular formula C28H52O4 and a molecular weight of 452.72 g/mol. Its IUPAC name is 1-(6-methylheptyl)-2-(10-methylundecyl)cyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1-(6-methylheptyl)-2-(10-methylundecyl)cyclohexane-1,2-dicarboxylic acid
PubChem CID151307557
Molecular FormulaC28H52O4
Molecular Weight452.72 g/mol
Exact Mass452.39
IUPAC Name1-(6-methylheptyl)-2-(10-methylundecyl)cyclohexane-1,2-dicarboxylic acid
SMILESCC(C)CCCCCCCCCC1(C(=O)O)CCCCC1(CCCCCC(C)C)C(=O)O
InChIInChI=1S/C28H52O4/c1-23(2)17-11-8-6-5-7-9-13-19-27(25(29)30)21-15-16-22-28(27,26(31)32)20-14-10-12-18-24(3)4/h23-24H,5-22H2,1-4H3,(H,29,30)(H,31,32)
InChIKeyODSQDIPROUWNLM-UHFFFAOYSA-N
XLogP8.48
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.72
LogP ≤ 58.48
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

2-methyl-1-(6-methylheptyl)cyclohex-3-ene-1,2-dicarboxylic acid
CID 175499416
2-decyl-2-methyl-1-(2-methyltetradecyl)cyclohexane-1-carboxylic acid
CID 170305020
3,4-bis(8-methylnonyl)-7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylic acid
CID 19607445
1-(6-methylheptyl)cyclopropan-1-ol
CID 118959166
1-(2,16-dimethylheptadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141031034
[1-(6-methylheptyl)cyclooctyl] 2-methylprop-2-enoate
CID 140866507
1-(6-methylheptyl)-2-(10-methylundecyl)cyclohexane-1,3-dicarboxylic acid
CID 151776571
N-methyl-1-(6-methylheptyl)-N-(2-methylpropyl)cyclopropane-1-carboxamide
CID 156566670
5a,9a-bis(8-methylnonyl)-6,7,8,9-tetrahydrobenzo[e]trioxepine-1,5-dione
CID 87839945
2-(4-methylpentyl)thiolane-2-carboxylic acid
CID 83173219
2,2-bis(7-methyloctyl)hexanedioic acid;cyclohexane-1,1-dicarboxylic acid
CID 122455200
[1-(6-methylheptyl)cyclohexyl]methyl prop-2-enoate
CID 141276062

Frequently Asked Questions

What is the IUPAC name of 1-(6-methylheptyl)-2-(10-methylundecyl)cyclohexane-1,2-dicarboxylic acid?
The IUPAC name of 1-(6-methylheptyl)-2-(10-methylundecyl)cyclohexane-1,2-dicarboxylic acid (CID 151307557) is 1-(6-methylheptyl)-2-(10-methylundecyl)cyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for 1-(6-methylheptyl)-2-(10-methylundecyl)cyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for 1-(6-methylheptyl)-2-(10-methylundecyl)cyclohexane-1,2-dicarboxylic acid is CC(C)CCCCCCCCCC1(C(=O)O)CCCCC1(CCCCCC(C)C)C(=O)O.
What is the InChIKey of 1-(6-methylheptyl)-2-(10-methylundecyl)cyclohexane-1,2-dicarboxylic acid?
The InChIKey is ODSQDIPROUWNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52O4/c1-23(2)17-11-8-6-5-7-9-13-19-27(25(29)30)21-15-16-22-28(27,26(31)32)20-14-10-12-18-24(3)4/h23-24H,5-22H2,1-4H3,(H,29,30)(H,31,32).
What are the key properties of 1-(6-methylheptyl)-2-(10-methylundecyl)cyclohexane-1,2-dicarboxylic acid?
1-(6-methylheptyl)-2-(10-methylundecyl)cyclohexane-1,2-dicarboxylic acid has a molecular weight of 452.72 g/mol, XLogP of 8.48, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylheptyl)-2-(10-methylundecyl)cyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 151307557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).