2-(8-methylnonyl)-1-(7-methyloctyl)cyclohexane-1,4-dicarboxylic acid

C27H50O4 — CID 151329555

IUPAC2-(8-methylnonyl)-1-(7-methyloctyl)cyclohexane-1,4-dicarboxylic acid
SMILESCC(C)CCCCCCCC1CC(C(=O)O)CCC1(CCCCCCC(C)C)C(=O)O
InChIInChI=1S/C27H50O4/c1-21(2)14-10-6-5-7-12-16-24-20-23(25(28)29)17-19-27(24,26(30)31)18-13-9-8-11-15-22(3)4/h21-24H,5-20H2,1-4H3,(H,28,29)(H,30,31)
InChIKeyOIDZIIIBFGRONG-UHFFFAOYSA-N
MW438.69 g/mol
LogP7.94
Rot. Bonds17

About 2-(8-methylnonyl)-1-(7-methyloctyl)cyclohexane-1,4-dicarboxylic acid

2-(8-methylnonyl)-1-(7-methyloctyl)cyclohexane-1,4-dicarboxylic acid (PubChem CID 151329555) has the molecular formula C27H50O4 and a molecular weight of 438.69 g/mol. Its IUPAC name is 2-(8-methylnonyl)-1-(7-methyloctyl)cyclohexane-1,4-dicarboxylic acid.

Molecular Properties

Compound Name2-(8-methylnonyl)-1-(7-methyloctyl)cyclohexane-1,4-dicarboxylic acid
PubChem CID151329555
Molecular FormulaC27H50O4
Molecular Weight438.69 g/mol
Exact Mass438.37
IUPAC Name2-(8-methylnonyl)-1-(7-methyloctyl)cyclohexane-1,4-dicarboxylic acid
SMILESCC(C)CCCCCCCC1CC(C(=O)O)CCC1(CCCCCCC(C)C)C(=O)O
InChIInChI=1S/C27H50O4/c1-21(2)14-10-6-5-7-12-16-24-20-23(25(28)29)17-19-27(24,26(30)31)18-13-9-8-11-15-22(3)4/h21-24H,5-20H2,1-4H3,(H,28,29)(H,30,31)
InChIKeyOIDZIIIBFGRONG-UHFFFAOYSA-N
XLogP7.94
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.69
LogP ≤ 57.94
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-ethyl-2-(9-methyldecyl)cyclohexane-1,4-dicarboxylic acid
CID 150791620
1,2-bis(5-cyclopropylpentyl)cyclohexane-1,4-dicarboxylic acid
CID 88835065
1-(6-methylheptyl)-2-(10-methylundecyl)cyclohexane-1,3-dicarboxylic acid
CID 151776571
2-(7-methyloctyl)-1-(2-methylpropyl)cyclohexane-1,3-dicarboxylic acid
CID 150703705
2-(8-methylnonyl)-1-(2-methylpropyl)cyclohexane-1,3-dicarboxylic acid
CID 154014185
1,2-diethylcyclohexane-1,4-dicarboxylic acid
CID 67649283
3-(11-methyldodecyl)-3-(2-methylpropoxycarbonyl)cyclohexane-1-carboxylic acid
CID 172730325
1,2-dihexylcyclohexane-1-carboxylic acid
CID 18962215
1-(6-methylheptyl)-2-(10-methylundecyl)cyclohexane-1,2-dicarboxylic acid
CID 151307557
3-[3,4-bis(2-carboxyethyl)-2,3,4-tris(8-methylnonyl)cyclohexyl]propanoic acid
CID 156761699
1-methyl-2-(7-methyloctyl)cyclopropane
CID 123963548
3-(13-methyltetradecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262558

Frequently Asked Questions

What is the IUPAC name of 2-(8-methylnonyl)-1-(7-methyloctyl)cyclohexane-1,4-dicarboxylic acid?
The IUPAC name of 2-(8-methylnonyl)-1-(7-methyloctyl)cyclohexane-1,4-dicarboxylic acid (CID 151329555) is 2-(8-methylnonyl)-1-(7-methyloctyl)cyclohexane-1,4-dicarboxylic acid.
What is the SMILES notation for 2-(8-methylnonyl)-1-(7-methyloctyl)cyclohexane-1,4-dicarboxylic acid?
The canonical SMILES for 2-(8-methylnonyl)-1-(7-methyloctyl)cyclohexane-1,4-dicarboxylic acid is CC(C)CCCCCCCC1CC(C(=O)O)CCC1(CCCCCCC(C)C)C(=O)O.
What is the InChIKey of 2-(8-methylnonyl)-1-(7-methyloctyl)cyclohexane-1,4-dicarboxylic acid?
The InChIKey is OIDZIIIBFGRONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O4/c1-21(2)14-10-6-5-7-12-16-24-20-23(25(28)29)17-19-27(24,26(30)31)18-13-9-8-11-15-22(3)4/h21-24H,5-20H2,1-4H3,(H,28,29)(H,30,31).
What are the key properties of 2-(8-methylnonyl)-1-(7-methyloctyl)cyclohexane-1,4-dicarboxylic acid?
2-(8-methylnonyl)-1-(7-methyloctyl)cyclohexane-1,4-dicarboxylic acid has a molecular weight of 438.69 g/mol, XLogP of 7.94, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methylnonyl)-1-(7-methyloctyl)cyclohexane-1,4-dicarboxylic acid is sourced from PubChem (CID 151329555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).