6-[methyl(pentan-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C14H23NO3 — CID 43570957

IUPAC6-[methyl(pentan-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCC(CC)N(C)C(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C14H23NO3/c1-4-10(5-2)15(3)13(16)11-8-6-7-9-12(11)14(17)18/h6-7,10-12H,4-5,8-9H2,1-3H3,(H,17,18)
InChIKeyVZAOWTGUUDQSIV-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.30
Rot. Bonds5

About 6-[methyl(pentan-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[methyl(pentan-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 43570957) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 6-[methyl(pentan-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[methyl(pentan-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID43570957
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name6-[methyl(pentan-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCC(CC)N(C)C(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C14H23NO3/c1-4-10(5-2)15(3)13(16)11-8-6-7-9-12(11)14(17)18/h6-7,10-12H,4-5,8-9H2,1-3H3,(H,17,18)
InChIKeyVZAOWTGUUDQSIV-UHFFFAOYSA-N
XLogP2.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[methyl(pentan-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[methyl(pentan-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 43570957) is 6-[methyl(pentan-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[methyl(pentan-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[methyl(pentan-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is CCC(CC)N(C)C(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-[methyl(pentan-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is VZAOWTGUUDQSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-4-10(5-2)15(3)13(16)11-8-6-7-9-12(11)14(17)18/h6-7,10-12H,4-5,8-9H2,1-3H3,(H,17,18).
What are the key properties of 6-[methyl(pentan-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[methyl(pentan-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 253.34 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[methyl(pentan-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 43570957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).