(1S,6R)-6-(cyclohexylmethylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

C17H27NO3 — CID 27485089

IUPAC(1S,6R)-6-(cyclohexylmethylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)C[C@@H](C(=O)NCC2CCCCC2)[C@@H](C(=O)O)C1
InChIInChI=1S/C17H27NO3/c1-11-8-14(15(17(20)21)9-12(11)2)16(19)18-10-13-6-4-3-5-7-13/h13-15H,3-10H2,1-2H3,(H,18,19)(H,20,21)/t14-,15+/m1/s1
InChIKeyMKSOHRASHSKJFV-CABCVRRESA-N
MW293.41 g/mol
LogP3.13
Rot. Bonds4

About (1S,6R)-6-(cyclohexylmethylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-(cyclohexylmethylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 27485089) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is (1S,6R)-6-(cyclohexylmethylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-(cyclohexylmethylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID27485089
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name(1S,6R)-6-(cyclohexylmethylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)C[C@@H](C(=O)NCC2CCCCC2)[C@@H](C(=O)O)C1
InChIInChI=1S/C17H27NO3/c1-11-8-14(15(17(20)21)9-12(11)2)16(19)18-10-13-6-4-3-5-7-13/h13-15H,3-10H2,1-2H3,(H,18,19)(H,20,21)/t14-,15+/m1/s1
InChIKeyMKSOHRASHSKJFV-CABCVRRESA-N
XLogP3.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,6S)-6-(cyclohexylmethylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 27485091
cis-(1R,2S)-2-(cyclohexylmethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 40637638
4-(cyclohexylmethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63782948
(1R,6S)-6-(cyclopentylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 842083
2-[(3-hydroxycyclobutyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 66004477
(1S,6R)-3,4-dimethyl-6-(pentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 7001791
2-amino-N-(cyclohexylmethyl)cyclopentane-1-carboxamide;hydrochloride
CID 119672519
3-(cyclobutylmethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63789913
2-amino-N-(cyclopentylmethyl)cyclopentane-1-carboxamide
CID 64822133
(1R,6R)-6-ethoxycarbonyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 36691021
2-[(4-hydroxycyclohexyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 106120411
(1R,2S,3S,4S)-3-(cyclohexylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 11922128

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-(cyclohexylmethylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-(cyclohexylmethylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 27485089) is (1S,6R)-6-(cyclohexylmethylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-(cyclohexylmethylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-(cyclohexylmethylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is CC1=C(C)C[C@@H](C(=O)NCC2CCCCC2)[C@@H](C(=O)O)C1.
What is the InChIKey of (1S,6R)-6-(cyclohexylmethylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is MKSOHRASHSKJFV-CABCVRRESA-N. The full InChI is InChI=1S/C17H27NO3/c1-11-8-14(15(17(20)21)9-12(11)2)16(19)18-10-13-6-4-3-5-7-13/h13-15H,3-10H2,1-2H3,(H,18,19)(H,20,21)/t14-,15+/m1/s1.
What are the key properties of (1S,6R)-6-(cyclohexylmethylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-(cyclohexylmethylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 293.41 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-(cyclohexylmethylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 27485089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).