6-(3-methylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C13H21NO3 — CID 43396390

IUPAC6-(3-methylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)CCNC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C13H21NO3/c1-9(2)7-8-14-12(15)10-5-3-4-6-11(10)13(16)17/h3-4,9-11H,5-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyOFEMBWAJHNPNPJ-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.82
Rot. Bonds5

About 6-(3-methylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

6-(3-methylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 43396390) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 6-(3-methylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(3-methylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID43396390
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name6-(3-methylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)CCNC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C13H21NO3/c1-9(2)7-8-14-12(15)10-5-3-4-6-11(10)13(16)17/h3-4,9-11H,5-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyOFEMBWAJHNPNPJ-UHFFFAOYSA-N
XLogP1.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.82
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,6R)-6-[[3-(2-methylpropylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962692
6-(2-hydroxypropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 60662049
(1S,6R)-6-[[(2S)-2-hydroxypropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 39203617
(1R,6S)-6-(ethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40538429
6-(pentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 4055137
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
(1S,6R)-6-[[3-(methylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962335
(1S,6S)-6-(hexylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40579321
6-(2-methylpropoxycarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 82707131
(1R,6R)-6-[(3-amino-3-oxopropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 93241610
6-(3-carboxypropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 54868731

Frequently Asked Questions

What is the IUPAC name of 6-(3-methylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(3-methylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 43396390) is 6-(3-methylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(3-methylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(3-methylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is CC(C)CCNC(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-(3-methylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is OFEMBWAJHNPNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-9(2)7-8-14-12(15)10-5-3-4-6-11(10)13(16)17/h3-4,9-11H,5-8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 6-(3-methylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
6-(3-methylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 239.31 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 43396390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).