(1S,6S)-6-(hexylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C14H23NO3 — CID 40579321

IUPAC(1S,6S)-6-(hexylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCCCCCCNC(=O)[C@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C14H23NO3/c1-2-3-4-7-10-15-13(16)11-8-5-6-9-12(11)14(17)18/h5-6,11-12H,2-4,7-10H2,1H3,(H,15,16)(H,17,18)/t11-,12-/m0/s1
InChIKeyXGOOGILWANDIKI-RYUDHWBXSA-N
MW253.34 g/mol
LogP2.35
Rot. Bonds7

About (1S,6S)-6-(hexylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

(1S,6S)-6-(hexylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 40579321) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is (1S,6S)-6-(hexylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-6-(hexylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID40579321
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name(1S,6S)-6-(hexylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCCCCCCNC(=O)[C@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C14H23NO3/c1-2-3-4-7-10-15-13(16)11-8-5-6-9-12(11)14(17)18/h5-6,11-12H,2-4,7-10H2,1H3,(H,15,16)(H,17,18)/t11-,12-/m0/s1
InChIKeyXGOOGILWANDIKI-RYUDHWBXSA-N
XLogP2.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.35
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

6-(pentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 4055137
(1S,6R)-6-(4-methylsulfanylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962733
6-(3-carboxypropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 54868731
6-[3-(diethylamino)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 43396446
(1R,6S)-6-(ethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40538429
2-(decylcarbamoyl)cyclohexane-1-carboxylic acid
CID 5139462
6-(4-pyrrolidin-1-ylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 82036764
(1S,6R)-3,4-dimethyl-6-(pentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 7001791
(1S,6R)-6-[2-(diethylamino)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 39202618
6-(3-methylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 43396390
6-(2-ethylsulfinylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 113494468
6-[(3-methoxy-3-oxopropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 43222523

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-(hexylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-6-(hexylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 40579321) is (1S,6S)-6-(hexylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-6-(hexylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-6-(hexylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is CCCCCCNC(=O)[C@H]1CC=CC[C@@H]1C(=O)O.
What is the InChIKey of (1S,6S)-6-(hexylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is XGOOGILWANDIKI-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H23NO3/c1-2-3-4-7-10-15-13(16)11-8-5-6-9-12(11)14(17)18/h5-6,11-12H,2-4,7-10H2,1H3,(H,15,16)(H,17,18)/t11-,12-/m0/s1.
What are the key properties of (1S,6S)-6-(hexylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
(1S,6S)-6-(hexylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 253.34 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-(hexylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 40579321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).