1-nonadec-18-enoylazepan-2-one

C25H45NO2 — CID 19855822

IUPAC1-nonadec-18-enoylazepan-2-one
SMILESC=CCCCCCCCCCCCCCCCCC(=O)N1CCCCCC1=O
InChIInChI=1S/C25H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24(27)26-23-20-17-19-22-25(26)28/h2H,1,3-23H2
InChIKeyBNQVWELKZDBVPG-UHFFFAOYSA-N
MW391.64 g/mol
LogP7.34
Rot. Bonds17

About 1-nonadec-18-enoylazepan-2-one

1-nonadec-18-enoylazepan-2-one (PubChem CID 19855822) has the molecular formula C25H45NO2 and a molecular weight of 391.64 g/mol. Its IUPAC name is 1-nonadec-18-enoylazepan-2-one.

Molecular Properties

Compound Name1-nonadec-18-enoylazepan-2-one
PubChem CID19855822
Molecular FormulaC25H45NO2
Molecular Weight391.64 g/mol
Exact Mass391.35
IUPAC Name1-nonadec-18-enoylazepan-2-one
SMILESC=CCCCCCCCCCCCCCCCCC(=O)N1CCCCCC1=O
InChIInChI=1S/C25H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24(27)26-23-20-17-19-22-25(26)28/h2H,1,3-23H2
InChIKeyBNQVWELKZDBVPG-UHFFFAOYSA-N
XLogP7.34
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.64
LogP ≤ 57.34
H-Bond Donors ≤ 50
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-nonadec-18-enoylazepan-2-one?
The IUPAC name of 1-nonadec-18-enoylazepan-2-one (CID 19855822) is 1-nonadec-18-enoylazepan-2-one.
What is the SMILES notation for 1-nonadec-18-enoylazepan-2-one?
The canonical SMILES for 1-nonadec-18-enoylazepan-2-one is C=CCCCCCCCCCCCCCCCCC(=O)N1CCCCCC1=O.
What is the InChIKey of 1-nonadec-18-enoylazepan-2-one?
The InChIKey is BNQVWELKZDBVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24(27)26-23-20-17-19-22-25(26)28/h2H,1,3-23H2.
What are the key properties of 1-nonadec-18-enoylazepan-2-one?
1-nonadec-18-enoylazepan-2-one has a molecular weight of 391.64 g/mol, XLogP of 7.34, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nonadec-18-enoylazepan-2-one is sourced from PubChem (CID 19855822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).