3-(piperidine-1-carbonyl)pentadec-4-enoic acid

C21H37NO3 — CID 57352694

IUPAC3-(piperidine-1-carbonyl)pentadec-4-enoic acid
SMILESCCCCCCCCCCC=CC(CC(=O)O)C(=O)N1CCCCC1
InChIInChI=1S/C21H37NO3/c1-2-3-4-5-6-7-8-9-10-12-15-19(18-20(23)24)21(25)22-16-13-11-14-17-22/h12,15,19H,2-11,13-14,16-18H2,1H3,(H,23,24)
InChIKeyCPFFRNURLMULII-UHFFFAOYSA-N
MW351.53 g/mol
LogP5.18
Rot. Bonds13

About 3-(piperidine-1-carbonyl)pentadec-4-enoic acid

3-(piperidine-1-carbonyl)pentadec-4-enoic acid (PubChem CID 57352694) has the molecular formula C21H37NO3 and a molecular weight of 351.53 g/mol. Its IUPAC name is 3-(piperidine-1-carbonyl)pentadec-4-enoic acid.

Molecular Properties

Compound Name3-(piperidine-1-carbonyl)pentadec-4-enoic acid
PubChem CID57352694
Molecular FormulaC21H37NO3
Molecular Weight351.53 g/mol
Exact Mass351.28
IUPAC Name3-(piperidine-1-carbonyl)pentadec-4-enoic acid
SMILESCCCCCCCCCCC=CC(CC(=O)O)C(=O)N1CCCCC1
InChIInChI=1S/C21H37NO3/c1-2-3-4-5-6-7-8-9-10-12-15-19(18-20(23)24)21(25)22-16-13-11-14-17-22/h12,15,19H,2-11,13-14,16-18H2,1H3,(H,23,24)
InChIKeyCPFFRNURLMULII-UHFFFAOYSA-N
XLogP5.18
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.53
LogP ≤ 55.18
H-Bond Donors ≤ 51
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-(piperidine-1-carbonyl)pentadec-4-enoic acid?
The IUPAC name of 3-(piperidine-1-carbonyl)pentadec-4-enoic acid (CID 57352694) is 3-(piperidine-1-carbonyl)pentadec-4-enoic acid.
What is the SMILES notation for 3-(piperidine-1-carbonyl)pentadec-4-enoic acid?
The canonical SMILES for 3-(piperidine-1-carbonyl)pentadec-4-enoic acid is CCCCCCCCCCC=CC(CC(=O)O)C(=O)N1CCCCC1.
What is the InChIKey of 3-(piperidine-1-carbonyl)pentadec-4-enoic acid?
The InChIKey is CPFFRNURLMULII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO3/c1-2-3-4-5-6-7-8-9-10-12-15-19(18-20(23)24)21(25)22-16-13-11-14-17-22/h12,15,19H,2-11,13-14,16-18H2,1H3,(H,23,24).
What are the key properties of 3-(piperidine-1-carbonyl)pentadec-4-enoic acid?
3-(piperidine-1-carbonyl)pentadec-4-enoic acid has a molecular weight of 351.53 g/mol, XLogP of 5.18, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(piperidine-1-carbonyl)pentadec-4-enoic acid is sourced from PubChem (CID 57352694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).