(1S,6R)-3,4-dimethyl-6-(pentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C15H25NO3 — CID 7001791

IUPAC(1S,6R)-3,4-dimethyl-6-(pentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCCCCCNC(=O)[C@@H]1CC(C)=C(C)C[C@@H]1C(=O)O
InChIInChI=1S/C15H25NO3/c1-4-5-6-7-16-14(17)12-8-10(2)11(3)9-13(12)15(18)19/h12-13H,4-9H2,1-3H3,(H,16,17)(H,18,19)/t12-,13+/m1/s1
InChIKeyNJAPKPKANSMAPV-OLZOCXBDSA-N
MW267.37 g/mol
LogP2.74
Rot. Bonds6

About (1S,6R)-3,4-dimethyl-6-(pentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

(1S,6R)-3,4-dimethyl-6-(pentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 7001791) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is (1S,6R)-3,4-dimethyl-6-(pentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-3,4-dimethyl-6-(pentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID7001791
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Name(1S,6R)-3,4-dimethyl-6-(pentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCCCCCNC(=O)[C@@H]1CC(C)=C(C)C[C@@H]1C(=O)O
InChIInChI=1S/C15H25NO3/c1-4-5-6-7-16-14(17)12-8-10(2)11(3)9-13(12)15(18)19/h12-13H,4-9H2,1-3H3,(H,16,17)(H,18,19)/t12-,13+/m1/s1
InChIKeyNJAPKPKANSMAPV-OLZOCXBDSA-N
XLogP2.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(decylcarbamoyl)cyclohexane-1-carboxylic acid
CID 5139462
6-(pentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 4055137
(1S,6S)-6-(hexylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40579321
(1S,6S)-3,4-dimethyl-6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 841445
ethyl 2-(hexylcarbamoyl)cyclopropane-1-carboxylate
CID 102105177
2-(3-dodecoxypropylcarbamoyl)cyclohexane-1-carboxylic acid
CID 154136601
1-N-benzyl-2-N-pentylcyclopropane-1,2-dicarboxamide
CID 109135020
(1R,2R,4R)-N-octylbicyclo[2.2.1]heptane-2-carboxamide
CID 98289110
(1S,6S)-6-(cyclohexylmethylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 27485091
(1S,6R)-6-(cyclohexylmethylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 27485089
1-N-[2-(dimethylamino)ethyl]-2-N-pentylcyclopropane-1,2-dicarboxamide
CID 109133696
3-N,4-N-dibutylpyrrolidine-3,4-dicarboxamide;hydrochloride
CID 154586687

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-3,4-dimethyl-6-(pentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-3,4-dimethyl-6-(pentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 7001791) is (1S,6R)-3,4-dimethyl-6-(pentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-3,4-dimethyl-6-(pentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-3,4-dimethyl-6-(pentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is CCCCCNC(=O)[C@@H]1CC(C)=C(C)C[C@@H]1C(=O)O.
What is the InChIKey of (1S,6R)-3,4-dimethyl-6-(pentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is NJAPKPKANSMAPV-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H25NO3/c1-4-5-6-7-16-14(17)12-8-10(2)11(3)9-13(12)15(18)19/h12-13H,4-9H2,1-3H3,(H,16,17)(H,18,19)/t12-,13+/m1/s1.
What are the key properties of (1S,6R)-3,4-dimethyl-6-(pentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-3,4-dimethyl-6-(pentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 267.37 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-3,4-dimethyl-6-(pentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 7001791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).