4-(7-methyloctylcarbamoyl)cyclohexane-1-carboxylic acid

C17H31NO3 — CID 107817708

IUPAC4-(7-methyloctylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESCC(C)CCCCCCNC(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C17H31NO3/c1-13(2)7-5-3-4-6-12-18-16(19)14-8-10-15(11-9-14)17(20)21/h13-15H,3-12H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyITGJOGLBUHFXGU-UHFFFAOYSA-N
MW297.44 g/mol
LogP3.60
Rot. Bonds9

About 4-(7-methyloctylcarbamoyl)cyclohexane-1-carboxylic acid

4-(7-methyloctylcarbamoyl)cyclohexane-1-carboxylic acid (PubChem CID 107817708) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is 4-(7-methyloctylcarbamoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(7-methyloctylcarbamoyl)cyclohexane-1-carboxylic acid
PubChem CID107817708
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Name4-(7-methyloctylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESCC(C)CCCCCCNC(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C17H31NO3/c1-13(2)7-5-3-4-6-12-18-16(19)14-8-10-15(11-9-14)17(20)21/h13-15H,3-12H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyITGJOGLBUHFXGU-UHFFFAOYSA-N
XLogP3.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.60
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

3-(4-methylpentylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103550480
3-amino-4-methyl-N-(7-methyloctyl)cyclohexane-1-carboxamide
CID 107818268
N-[2-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927132
4-(3-cyclopentyloxypropylcarbamoyl)cyclohexane-1-carboxylic acid
CID 120674146
4-amino-4-(hydroxymethyl)-N-(4-methylpentyl)cyclohexane-1-carboxamide
CID 115151450
4-N-(3-methylbutyl)-1-N-propylcyclohexane-1,4-dicarboxamide
CID 109144333
4-[3-(diethylamino)propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63783797
4-[[3-(methylamino)-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 63782655
4-(pent-4-ynylcarbamoyl)cyclohexane-1-carboxylic acid
CID 106223186
4-(2,17-dimethyloctadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262571
N-(5-methylhexyl)-1-(2-propan-2-yloxyethyl)piperidine-4-carboxamide
CID 169317104
(3R)-1-(5-methylhexylcarbamoyl)piperidine-3-carboxylic acid
CID 113287747

Frequently Asked Questions

What is the IUPAC name of 4-(7-methyloctylcarbamoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(7-methyloctylcarbamoyl)cyclohexane-1-carboxylic acid (CID 107817708) is 4-(7-methyloctylcarbamoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(7-methyloctylcarbamoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(7-methyloctylcarbamoyl)cyclohexane-1-carboxylic acid is CC(C)CCCCCCNC(=O)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-(7-methyloctylcarbamoyl)cyclohexane-1-carboxylic acid?
The InChIKey is ITGJOGLBUHFXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3/c1-13(2)7-5-3-4-6-12-18-16(19)14-8-10-15(11-9-14)17(20)21/h13-15H,3-12H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 4-(7-methyloctylcarbamoyl)cyclohexane-1-carboxylic acid?
4-(7-methyloctylcarbamoyl)cyclohexane-1-carboxylic acid has a molecular weight of 297.44 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-methyloctylcarbamoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 107817708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).