3-(octan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid

C16H29NO3 — CID 63784683

IUPAC3-(octan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCC(C)NC(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C16H29NO3/c1-3-4-5-6-8-12(2)17-15(18)13-9-7-10-14(11-13)16(19)20/h12-14H,3-11H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyKIHDHZKWJSHKQJ-UHFFFAOYSA-N
MW283.41 g/mol
LogP3.35
Rot. Bonds8

About 3-(octan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid

3-(octan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid (PubChem CID 63784683) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is 3-(octan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(octan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
PubChem CID63784683
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Name3-(octan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCC(C)NC(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C16H29NO3/c1-3-4-5-6-8-12(2)17-15(18)13-9-7-10-14(11-13)16(19)20/h12-14H,3-11H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyKIHDHZKWJSHKQJ-UHFFFAOYSA-N
XLogP3.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(octan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N,3-N,5-N-tri(octan-2-yl)cyclohexane-1,3,5-tricarboxamide
CID 102292990
N-heptan-2-ylcyclopentanecarboxamide
CID 5012700
N-heptan-2-yl-4-methylcyclohexane-1-carboxamide
CID 143290950
cis-(1S,2R)-2-[[(2S)-heptan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 40579347
2-(heptan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 60791589
3-(4-methylsulfinylbutan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 113493690
N-hexan-2-ylcyclohexanecarboxamide
CID 174494551
3-heptadecan-8-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262281
3-(1-piperidin-1-ylpropan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63782980
(3S)-N-heptan-2-ylpiperidine-3-carboxamide
CID 81123711
3-octadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262619
3-pentadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262541

Frequently Asked Questions

What is the IUPAC name of 3-(octan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(octan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid (CID 63784683) is 3-(octan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(octan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(octan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid is CCCCCCC(C)NC(=O)C1CCCC(C(=O)O)C1.
What is the InChIKey of 3-(octan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid?
The InChIKey is KIHDHZKWJSHKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-3-4-5-6-8-12(2)17-15(18)13-9-7-10-14(11-13)16(19)20/h12-14H,3-11H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3-(octan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid?
3-(octan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid has a molecular weight of 283.41 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(octan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63784683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).