2-(2,2,5-trimethylhexan-3-ylcarbamoyl)cyclohexane-1-carboxylic acid

C17H31NO3 — CID 71041761

IUPAC2-(2,2,5-trimethylhexan-3-ylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESCC(C)CC(NC(=O)C1CCCCC1C(=O)O)C(C)(C)C
InChIInChI=1S/C17H31NO3/c1-11(2)10-14(17(3,4)5)18-15(19)12-8-6-7-9-13(12)16(20)21/h11-14H,6-10H2,1-5H3,(H,18,19)(H,20,21)
InChIKeyZPVIBWMSIRUEAD-UHFFFAOYSA-N
MW297.44 g/mol
LogP3.45
Rot. Bonds5

About 2-(2,2,5-trimethylhexan-3-ylcarbamoyl)cyclohexane-1-carboxylic acid

2-(2,2,5-trimethylhexan-3-ylcarbamoyl)cyclohexane-1-carboxylic acid (PubChem CID 71041761) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is 2-(2,2,5-trimethylhexan-3-ylcarbamoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2,2,5-trimethylhexan-3-ylcarbamoyl)cyclohexane-1-carboxylic acid
PubChem CID71041761
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Name2-(2,2,5-trimethylhexan-3-ylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESCC(C)CC(NC(=O)C1CCCCC1C(=O)O)C(C)(C)C
InChIInChI=1S/C17H31NO3/c1-11(2)10-14(17(3,4)5)18-15(19)12-8-6-7-9-13(12)16(20)21/h11-14H,6-10H2,1-5H3,(H,18,19)(H,20,21)
InChIKeyZPVIBWMSIRUEAD-UHFFFAOYSA-N
XLogP3.45
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1R,2S)-2-(propan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 724026
2-(2-methylpropylcarbamoyl)cyclohexane-1-carboxylic acid
CID 3133162
cis-(1S,2R)-2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 106344045
2-(3-ethylpentan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63841768
2-[[(1R)-1-cyclopentylethyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 103979033
cis-(1S,2R)-2-[(1-carboxy-2-methylpropyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 114092157
2-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]cyclopentane-1-carboxylic acid
CID 107214513
(2S)-4-methyl-2-[(2-methylcyclohexanecarbonyl)amino]pentanoic acid
CID 10538955
(2S)-4-methyl-2-[[(1R,2S)-2-methylcyclohexanecarbonyl]amino]pentanoic acid
CID 40965426
cis-(1S,2R)-2-[[(2S)-heptan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 40579347
2-(3-methylpentan-2-ylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103978580
2-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 107214907

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,5-trimethylhexan-3-ylcarbamoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(2,2,5-trimethylhexan-3-ylcarbamoyl)cyclohexane-1-carboxylic acid (CID 71041761) is 2-(2,2,5-trimethylhexan-3-ylcarbamoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(2,2,5-trimethylhexan-3-ylcarbamoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(2,2,5-trimethylhexan-3-ylcarbamoyl)cyclohexane-1-carboxylic acid is CC(C)CC(NC(=O)C1CCCCC1C(=O)O)C(C)(C)C.
What is the InChIKey of 2-(2,2,5-trimethylhexan-3-ylcarbamoyl)cyclohexane-1-carboxylic acid?
The InChIKey is ZPVIBWMSIRUEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3/c1-11(2)10-14(17(3,4)5)18-15(19)12-8-6-7-9-13(12)16(20)21/h11-14H,6-10H2,1-5H3,(H,18,19)(H,20,21).
What are the key properties of 2-(2,2,5-trimethylhexan-3-ylcarbamoyl)cyclohexane-1-carboxylic acid?
2-(2,2,5-trimethylhexan-3-ylcarbamoyl)cyclohexane-1-carboxylic acid has a molecular weight of 297.44 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,5-trimethylhexan-3-ylcarbamoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 71041761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).