3-(pentylcarbamoyl)hept-4-enoic acid

C13H23NO3 — CID 174893084

IUPAC3-(pentylcarbamoyl)hept-4-enoic acid
SMILESCCC=CC(CC(=O)O)C(=O)NCCCCC
InChIInChI=1S/C13H23NO3/c1-3-5-7-9-14-13(17)11(8-6-4-2)10-12(15)16/h6,8,11H,3-5,7,9-10H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyOMOHMELUPPTMAH-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.35
Rot. Bonds9

About 3-(pentylcarbamoyl)hept-4-enoic acid

3-(pentylcarbamoyl)hept-4-enoic acid (PubChem CID 174893084) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 3-(pentylcarbamoyl)hept-4-enoic acid.

Molecular Properties

Compound Name3-(pentylcarbamoyl)hept-4-enoic acid
PubChem CID174893084
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name3-(pentylcarbamoyl)hept-4-enoic acid
SMILESCCC=CC(CC(=O)O)C(=O)NCCCCC
InChIInChI=1S/C13H23NO3/c1-3-5-7-9-14-13(17)11(8-6-4-2)10-12(15)16/h6,8,11H,3-5,7,9-10H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyOMOHMELUPPTMAH-UHFFFAOYSA-N
XLogP2.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
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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Frequently Asked Questions

What is the IUPAC name of 3-(pentylcarbamoyl)hept-4-enoic acid?
The IUPAC name of 3-(pentylcarbamoyl)hept-4-enoic acid (CID 174893084) is 3-(pentylcarbamoyl)hept-4-enoic acid.
What is the SMILES notation for 3-(pentylcarbamoyl)hept-4-enoic acid?
The canonical SMILES for 3-(pentylcarbamoyl)hept-4-enoic acid is CCC=CC(CC(=O)O)C(=O)NCCCCC.
What is the InChIKey of 3-(pentylcarbamoyl)hept-4-enoic acid?
The InChIKey is OMOHMELUPPTMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-3-5-7-9-14-13(17)11(8-6-4-2)10-12(15)16/h6,8,11H,3-5,7,9-10H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 3-(pentylcarbamoyl)hept-4-enoic acid?
3-(pentylcarbamoyl)hept-4-enoic acid has a molecular weight of 241.33 g/mol, XLogP of 2.35, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pentylcarbamoyl)hept-4-enoic acid is sourced from PubChem (CID 174893084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).