13-phenylmethoxyimino-oxacyclohexadecan-2-one

C22H33NO3 — CID 122177215

IUPAC13-phenylmethoxyimino-oxacyclohexadecan-2-one
SMILESO=C1CCCCCCCCCCC(=NOCc2ccccc2)CCCO1
InChIInChI=1S/C22H33NO3/c24-22-17-11-6-4-2-1-3-5-10-15-21(16-12-18-25-22)23-26-19-20-13-8-7-9-14-20/h7-9,13-14H,1-6,10-12,15-19H2
InChIKeyHPZNNLCINGCFBV-UHFFFAOYSA-N
MW359.51 g/mol
LogP5.80
Rot. Bonds3

About 13-phenylmethoxyimino-oxacyclohexadecan-2-one

13-phenylmethoxyimino-oxacyclohexadecan-2-one (PubChem CID 122177215) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is 13-phenylmethoxyimino-oxacyclohexadecan-2-one.

Molecular Properties

Compound Name13-phenylmethoxyimino-oxacyclohexadecan-2-one
PubChem CID122177215
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Name13-phenylmethoxyimino-oxacyclohexadecan-2-one
SMILESO=C1CCCCCCCCCCC(=NOCc2ccccc2)CCCO1
InChIInChI=1S/C22H33NO3/c24-22-17-11-6-4-2-1-3-5-10-15-21(16-12-18-25-22)23-26-19-20-13-8-7-9-14-20/h7-9,13-14H,1-6,10-12,15-19H2
InChIKeyHPZNNLCINGCFBV-UHFFFAOYSA-N
XLogP5.80
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.51
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 13-phenylmethoxyimino-oxacyclohexadecan-2-one?
The IUPAC name of 13-phenylmethoxyimino-oxacyclohexadecan-2-one (CID 122177215) is 13-phenylmethoxyimino-oxacyclohexadecan-2-one.
What is the SMILES notation for 13-phenylmethoxyimino-oxacyclohexadecan-2-one?
The canonical SMILES for 13-phenylmethoxyimino-oxacyclohexadecan-2-one is O=C1CCCCCCCCCCC(=NOCc2ccccc2)CCCO1.
What is the InChIKey of 13-phenylmethoxyimino-oxacyclohexadecan-2-one?
The InChIKey is HPZNNLCINGCFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO3/c24-22-17-11-6-4-2-1-3-5-10-15-21(16-12-18-25-22)23-26-19-20-13-8-7-9-14-20/h7-9,13-14H,1-6,10-12,15-19H2.
What are the key properties of 13-phenylmethoxyimino-oxacyclohexadecan-2-one?
13-phenylmethoxyimino-oxacyclohexadecan-2-one has a molecular weight of 359.51 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-phenylmethoxyimino-oxacyclohexadecan-2-one is sourced from PubChem (CID 122177215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).