2-(8-methylnonyl)-1-(2-methylpropyl)cyclohexane-1,3-dicarboxylic acid

C22H40O4 — CID 154014185

IUPAC2-(8-methylnonyl)-1-(2-methylpropyl)cyclohexane-1,3-dicarboxylic acid
SMILESCC(C)CCCCCCCC1C(C(=O)O)CCCC1(CC(C)C)C(=O)O
InChIInChI=1S/C22H40O4/c1-16(2)11-8-6-5-7-9-13-19-18(20(23)24)12-10-14-22(19,21(25)26)15-17(3)4/h16-19H,5-15H2,1-4H3,(H,23,24)(H,25,26)
InChIKeyWVZXFIQYLSHWCR-UHFFFAOYSA-N
MW368.56 g/mol
LogP5.99
Rot. Bonds12

About 2-(8-methylnonyl)-1-(2-methylpropyl)cyclohexane-1,3-dicarboxylic acid

2-(8-methylnonyl)-1-(2-methylpropyl)cyclohexane-1,3-dicarboxylic acid (PubChem CID 154014185) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is 2-(8-methylnonyl)-1-(2-methylpropyl)cyclohexane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-(8-methylnonyl)-1-(2-methylpropyl)cyclohexane-1,3-dicarboxylic acid
PubChem CID154014185
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Name2-(8-methylnonyl)-1-(2-methylpropyl)cyclohexane-1,3-dicarboxylic acid
SMILESCC(C)CCCCCCCC1C(C(=O)O)CCCC1(CC(C)C)C(=O)O
InChIInChI=1S/C22H40O4/c1-16(2)11-8-6-5-7-9-13-19-18(20(23)24)12-10-14-22(19,21(25)26)15-17(3)4/h16-19H,5-15H2,1-4H3,(H,23,24)(H,25,26)
InChIKeyWVZXFIQYLSHWCR-UHFFFAOYSA-N
XLogP5.99
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 ≤ 55.99
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-(7-methyloctyl)-1-(2-methylpropyl)cyclohexane-1,3-dicarboxylic acid
CID 150703705
1-(6-methylheptyl)-2-(10-methylundecyl)cyclohexane-1,3-dicarboxylic acid
CID 151776571
2-(8-methylnonyl)-1-(7-methyloctyl)cyclohexane-1,4-dicarboxylic acid
CID 151329555
1-ethyl-2-(9-methyldecyl)cyclohexane-1,4-dicarboxylic acid
CID 150791620
2-(19-methylicosoxycarbonyl)cyclohexane-1-carboxylic acid
CID 69473603
2-(2,15-dimethylhexadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262945
2-(2,16-dimethylheptadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 69476910
2-(7-methyloctylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 107817216
1-methyl-2-propan-2-ylcyclohexane-1,3-dicarboxylic acid
CID 150353209
cis-(1R,2S)-2-[bis(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 847386
1-(6-methylheptyl)-2-(10-methylundecyl)cyclohexane-1,2-dicarboxylic acid
CID 151307557
2-[methyl(3-methylbutyl)amino]cyclohexane-1-carboxylic acid
CID 63074557

Frequently Asked Questions

What is the IUPAC name of 2-(8-methylnonyl)-1-(2-methylpropyl)cyclohexane-1,3-dicarboxylic acid?
The IUPAC name of 2-(8-methylnonyl)-1-(2-methylpropyl)cyclohexane-1,3-dicarboxylic acid (CID 154014185) is 2-(8-methylnonyl)-1-(2-methylpropyl)cyclohexane-1,3-dicarboxylic acid.
What is the SMILES notation for 2-(8-methylnonyl)-1-(2-methylpropyl)cyclohexane-1,3-dicarboxylic acid?
The canonical SMILES for 2-(8-methylnonyl)-1-(2-methylpropyl)cyclohexane-1,3-dicarboxylic acid is CC(C)CCCCCCCC1C(C(=O)O)CCCC1(CC(C)C)C(=O)O.
What is the InChIKey of 2-(8-methylnonyl)-1-(2-methylpropyl)cyclohexane-1,3-dicarboxylic acid?
The InChIKey is WVZXFIQYLSHWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O4/c1-16(2)11-8-6-5-7-9-13-19-18(20(23)24)12-10-14-22(19,21(25)26)15-17(3)4/h16-19H,5-15H2,1-4H3,(H,23,24)(H,25,26).
What are the key properties of 2-(8-methylnonyl)-1-(2-methylpropyl)cyclohexane-1,3-dicarboxylic acid?
2-(8-methylnonyl)-1-(2-methylpropyl)cyclohexane-1,3-dicarboxylic acid has a molecular weight of 368.56 g/mol, XLogP of 5.99, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methylnonyl)-1-(2-methylpropyl)cyclohexane-1,3-dicarboxylic acid is sourced from PubChem (CID 154014185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).