1-ethyl-2-(9-methyldecyl)cyclohexane-1,4-dicarboxylic acid

C21H38O4 — CID 150791620

IUPAC1-ethyl-2-(9-methyldecyl)cyclohexane-1,4-dicarboxylic acid
SMILESCCC1(C(=O)O)CCC(C(=O)O)CC1CCCCCCCCC(C)C
InChIInChI=1S/C21H38O4/c1-4-21(20(24)25)14-13-17(19(22)23)15-18(21)12-10-8-6-5-7-9-11-16(2)3/h16-18H,4-15H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyKDYXSLBMDIBSAF-UHFFFAOYSA-N
MW354.53 g/mol
LogP5.75
Rot. Bonds12

About 1-ethyl-2-(9-methyldecyl)cyclohexane-1,4-dicarboxylic acid

1-ethyl-2-(9-methyldecyl)cyclohexane-1,4-dicarboxylic acid (PubChem CID 150791620) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is 1-ethyl-2-(9-methyldecyl)cyclohexane-1,4-dicarboxylic acid.

Molecular Properties

Compound Name1-ethyl-2-(9-methyldecyl)cyclohexane-1,4-dicarboxylic acid
PubChem CID150791620
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name1-ethyl-2-(9-methyldecyl)cyclohexane-1,4-dicarboxylic acid
SMILESCCC1(C(=O)O)CCC(C(=O)O)CC1CCCCCCCCC(C)C
InChIInChI=1S/C21H38O4/c1-4-21(20(24)25)14-13-17(19(22)23)15-18(21)12-10-8-6-5-7-9-11-16(2)3/h16-18H,4-15H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyKDYXSLBMDIBSAF-UHFFFAOYSA-N
XLogP5.75
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.75
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-(8-methylnonyl)-1-(7-methyloctyl)cyclohexane-1,4-dicarboxylic acid
CID 151329555
1,2-diethylcyclohexane-1,4-dicarboxylic acid
CID 67649283
1,2-bis(5-cyclopropylpentyl)cyclohexane-1,4-dicarboxylic acid
CID 88835065
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-(6-methylheptyl)-2-(10-methylundecyl)cyclohexane-1,3-dicarboxylic acid
CID 151776571
3-(11-methyldodecyl)-3-(2-methylpropoxycarbonyl)cyclohexane-1-carboxylic acid
CID 172730325
1-methyl-2-(7-methyloctyl)cyclopropane
CID 123963548
3-(13-methyltetradecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262558
3-(9-methyldecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262692
3-(17-methyloctadecan-9-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262646
3-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262953

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(9-methyldecyl)cyclohexane-1,4-dicarboxylic acid?
The IUPAC name of 1-ethyl-2-(9-methyldecyl)cyclohexane-1,4-dicarboxylic acid (CID 150791620) is 1-ethyl-2-(9-methyldecyl)cyclohexane-1,4-dicarboxylic acid.
What is the SMILES notation for 1-ethyl-2-(9-methyldecyl)cyclohexane-1,4-dicarboxylic acid?
The canonical SMILES for 1-ethyl-2-(9-methyldecyl)cyclohexane-1,4-dicarboxylic acid is CCC1(C(=O)O)CCC(C(=O)O)CC1CCCCCCCCC(C)C.
What is the InChIKey of 1-ethyl-2-(9-methyldecyl)cyclohexane-1,4-dicarboxylic acid?
The InChIKey is KDYXSLBMDIBSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4/c1-4-21(20(24)25)14-13-17(19(22)23)15-18(21)12-10-8-6-5-7-9-11-16(2)3/h16-18H,4-15H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 1-ethyl-2-(9-methyldecyl)cyclohexane-1,4-dicarboxylic acid?
1-ethyl-2-(9-methyldecyl)cyclohexane-1,4-dicarboxylic acid has a molecular weight of 354.53 g/mol, XLogP of 5.75, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(9-methyldecyl)cyclohexane-1,4-dicarboxylic acid is sourced from PubChem (CID 150791620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).