4-amino-3-[(Z)-octadec-9-enoyl]azepan-2-one

C24H44N2O2 — CID 66619017

IUPAC4-amino-3-[(Z)-octadec-9-enoyl]azepan-2-one
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C1C(=O)NCCCC1N
InChIInChI=1S/C24H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(27)23-21(25)18-17-20-26-24(23)28/h9-10,21,23H,2-8,11-20,25H2,1H3,(H,26,28)/b10-9-
InChIKeyCACXLEYEZGROMO-KTKRTIGZSA-N
MW392.63 g/mol
LogP5.45
Rot. Bonds16

About 4-amino-3-[(Z)-octadec-9-enoyl]azepan-2-one

4-amino-3-[(Z)-octadec-9-enoyl]azepan-2-one (PubChem CID 66619017) has the molecular formula C24H44N2O2 and a molecular weight of 392.63 g/mol. Its IUPAC name is 4-amino-3-[(Z)-octadec-9-enoyl]azepan-2-one.

Molecular Properties

Compound Name4-amino-3-[(Z)-octadec-9-enoyl]azepan-2-one
PubChem CID66619017
Molecular FormulaC24H44N2O2
Molecular Weight392.63 g/mol
Exact Mass392.34
IUPAC Name4-amino-3-[(Z)-octadec-9-enoyl]azepan-2-one
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C1C(=O)NCCCC1N
InChIInChI=1S/C24H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(27)23-21(25)18-17-20-26-24(23)28/h9-10,21,23H,2-8,11-20,25H2,1H3,(H,26,28)/b10-9-
InChIKeyCACXLEYEZGROMO-KTKRTIGZSA-N
XLogP5.45
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.63
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(Z)-octadec-9-enoyl]azepan-2-one?
The IUPAC name of 4-amino-3-[(Z)-octadec-9-enoyl]azepan-2-one (CID 66619017) is 4-amino-3-[(Z)-octadec-9-enoyl]azepan-2-one.
What is the SMILES notation for 4-amino-3-[(Z)-octadec-9-enoyl]azepan-2-one?
The canonical SMILES for 4-amino-3-[(Z)-octadec-9-enoyl]azepan-2-one is CCCCCCCC/C=C\CCCCCCCC(=O)C1C(=O)NCCCC1N.
What is the InChIKey of 4-amino-3-[(Z)-octadec-9-enoyl]azepan-2-one?
The InChIKey is CACXLEYEZGROMO-KTKRTIGZSA-N. The full InChI is InChI=1S/C24H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(27)23-21(25)18-17-20-26-24(23)28/h9-10,21,23H,2-8,11-20,25H2,1H3,(H,26,28)/b10-9-.
What are the key properties of 4-amino-3-[(Z)-octadec-9-enoyl]azepan-2-one?
4-amino-3-[(Z)-octadec-9-enoyl]azepan-2-one has a molecular weight of 392.63 g/mol, XLogP of 5.45, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(Z)-octadec-9-enoyl]azepan-2-one is sourced from PubChem (CID 66619017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).