3-(1-dec-2-enoylpiperidin-4-yl)propanoic acid

C18H31NO3 — CID 123960717

IUPAC3-(1-dec-2-enoylpiperidin-4-yl)propanoic acid
SMILESCCCCCCCC=CC(=O)N1CCC(CCC(=O)O)CC1
InChIInChI=1S/C18H31NO3/c1-2-3-4-5-6-7-8-9-17(20)19-14-12-16(13-15-19)10-11-18(21)22/h8-9,16H,2-7,10-15H2,1H3,(H,21,22)
InChIKeyXNHVMVZHEYXRIA-UHFFFAOYSA-N
MW309.45 g/mol
LogP4.01
Rot. Bonds10

About 3-(1-dec-2-enoylpiperidin-4-yl)propanoic acid

3-(1-dec-2-enoylpiperidin-4-yl)propanoic acid (PubChem CID 123960717) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is 3-(1-dec-2-enoylpiperidin-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-dec-2-enoylpiperidin-4-yl)propanoic acid
PubChem CID123960717
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Name3-(1-dec-2-enoylpiperidin-4-yl)propanoic acid
SMILESCCCCCCCC=CC(=O)N1CCC(CCC(=O)O)CC1
InChIInChI=1S/C18H31NO3/c1-2-3-4-5-6-7-8-9-17(20)19-14-12-16(13-15-19)10-11-18(21)22/h8-9,16H,2-7,10-15H2,1H3,(H,21,22)
InChIKeyXNHVMVZHEYXRIA-UHFFFAOYSA-N
XLogP4.01
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(1-dec-2-enoylpiperidin-4-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1-dec-2-enoylpiperidin-4-yl)propanoic acid?
The IUPAC name of 3-(1-dec-2-enoylpiperidin-4-yl)propanoic acid (CID 123960717) is 3-(1-dec-2-enoylpiperidin-4-yl)propanoic acid.
What is the SMILES notation for 3-(1-dec-2-enoylpiperidin-4-yl)propanoic acid?
The canonical SMILES for 3-(1-dec-2-enoylpiperidin-4-yl)propanoic acid is CCCCCCCC=CC(=O)N1CCC(CCC(=O)O)CC1.
What is the InChIKey of 3-(1-dec-2-enoylpiperidin-4-yl)propanoic acid?
The InChIKey is XNHVMVZHEYXRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO3/c1-2-3-4-5-6-7-8-9-17(20)19-14-12-16(13-15-19)10-11-18(21)22/h8-9,16H,2-7,10-15H2,1H3,(H,21,22).
What are the key properties of 3-(1-dec-2-enoylpiperidin-4-yl)propanoic acid?
3-(1-dec-2-enoylpiperidin-4-yl)propanoic acid has a molecular weight of 309.45 g/mol, XLogP of 4.01, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-dec-2-enoylpiperidin-4-yl)propanoic acid is sourced from PubChem (CID 123960717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).