(13E)-13-heptoxyimino-oxacyclohexadecan-2-one

C22H41NO3 — CID 24756670

IUPAC(13E)-13-heptoxyimino-oxacyclohexadecan-2-one
SMILESCCCCCCCO/N=C1\CCCCCCCCCCC(=O)OCCC1
InChIInChI=1S/C22H41NO3/c1-2-3-4-11-14-20-26-23-21-16-12-9-7-5-6-8-10-13-18-22(24)25-19-15-17-21/h2-20H2,1H3/b23-21+
InChIKeyIXXXABVLZGNTAD-XTQSDGFTSA-N
MW367.57 g/mol
LogP6.57
Rot. Bonds7

About (13E)-13-heptoxyimino-oxacyclohexadecan-2-one

(13E)-13-heptoxyimino-oxacyclohexadecan-2-one (PubChem CID 24756670) has the molecular formula C22H41NO3 and a molecular weight of 367.57 g/mol. Its IUPAC name is (13E)-13-heptoxyimino-oxacyclohexadecan-2-one.

Molecular Properties

Compound Name(13E)-13-heptoxyimino-oxacyclohexadecan-2-one
PubChem CID24756670
Molecular FormulaC22H41NO3
Molecular Weight367.57 g/mol
Exact Mass367.31
IUPAC Name(13E)-13-heptoxyimino-oxacyclohexadecan-2-one
SMILESCCCCCCCO/N=C1\CCCCCCCCCCC(=O)OCCC1
InChIInChI=1S/C22H41NO3/c1-2-3-4-11-14-20-26-23-21-16-12-9-7-5-6-8-10-13-18-22(24)25-19-15-17-21/h2-20H2,1H3/b23-21+
InChIKeyIXXXABVLZGNTAD-XTQSDGFTSA-N
XLogP6.57
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.57
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (13E)-13-heptoxyimino-oxacyclohexadecan-2-one?
The IUPAC name of (13E)-13-heptoxyimino-oxacyclohexadecan-2-one (CID 24756670) is (13E)-13-heptoxyimino-oxacyclohexadecan-2-one.
What is the SMILES notation for (13E)-13-heptoxyimino-oxacyclohexadecan-2-one?
The canonical SMILES for (13E)-13-heptoxyimino-oxacyclohexadecan-2-one is CCCCCCCO/N=C1\CCCCCCCCCCC(=O)OCCC1.
What is the InChIKey of (13E)-13-heptoxyimino-oxacyclohexadecan-2-one?
The InChIKey is IXXXABVLZGNTAD-XTQSDGFTSA-N. The full InChI is InChI=1S/C22H41NO3/c1-2-3-4-11-14-20-26-23-21-16-12-9-7-5-6-8-10-13-18-22(24)25-19-15-17-21/h2-20H2,1H3/b23-21+.
What are the key properties of (13E)-13-heptoxyimino-oxacyclohexadecan-2-one?
(13E)-13-heptoxyimino-oxacyclohexadecan-2-one has a molecular weight of 367.57 g/mol, XLogP of 6.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13E)-13-heptoxyimino-oxacyclohexadecan-2-one is sourced from PubChem (CID 24756670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).