1-[(Z)-octadec-9-enoyl]piperidine-3-carboxylic acid

C24H43NO3 — CID 70387128

IUPAC1-[(Z)-octadec-9-enoyl]piperidine-3-carboxylic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C24H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23(26)25-20-17-18-22(21-25)24(27)28/h9-10,22H,2-8,11-21H2,1H3,(H,27,28)/b10-9-
InChIKeyAMLFVUNHJCBSCT-KTKRTIGZSA-N
MW393.61 g/mol
LogP6.35
Rot. Bonds16

About 1-[(Z)-octadec-9-enoyl]piperidine-3-carboxylic acid

1-[(Z)-octadec-9-enoyl]piperidine-3-carboxylic acid (PubChem CID 70387128) has the molecular formula C24H43NO3 and a molecular weight of 393.61 g/mol. Its IUPAC name is 1-[(Z)-octadec-9-enoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(Z)-octadec-9-enoyl]piperidine-3-carboxylic acid
PubChem CID70387128
Molecular FormulaC24H43NO3
Molecular Weight393.61 g/mol
Exact Mass393.32
IUPAC Name1-[(Z)-octadec-9-enoyl]piperidine-3-carboxylic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C24H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23(26)25-20-17-18-22(21-25)24(27)28/h9-10,22H,2-8,11-21H2,1H3,(H,27,28)/b10-9-
InChIKeyAMLFVUNHJCBSCT-KTKRTIGZSA-N
XLogP6.35
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.61
LogP ≤ 56.35
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 1-[(Z)-octadec-9-enoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(Z)-octadec-9-enoyl]piperidine-3-carboxylic acid (CID 70387128) is 1-[(Z)-octadec-9-enoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(Z)-octadec-9-enoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(Z)-octadec-9-enoyl]piperidine-3-carboxylic acid is CCCCCCCC/C=C\CCCCCCCC(=O)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[(Z)-octadec-9-enoyl]piperidine-3-carboxylic acid?
The InChIKey is AMLFVUNHJCBSCT-KTKRTIGZSA-N. The full InChI is InChI=1S/C24H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23(26)25-20-17-18-22(21-25)24(27)28/h9-10,22H,2-8,11-21H2,1H3,(H,27,28)/b10-9-.
What are the key properties of 1-[(Z)-octadec-9-enoyl]piperidine-3-carboxylic acid?
1-[(Z)-octadec-9-enoyl]piperidine-3-carboxylic acid has a molecular weight of 393.61 g/mol, XLogP of 6.35, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-octadec-9-enoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 70387128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).