1-phenylheptadecan-2-one

C23H38O — CID 12920609

IUPAC1-phenylheptadecan-2-one
SMILESCCCCCCCCCCCCCCCC(=O)Cc1ccccc1
InChIInChI=1S/C23H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-23(24)21-22-18-15-14-16-19-22/h14-16,18-19H,2-13,17,20-21H2,1H3
InChIKeyBERWCEXPPPHSGW-UHFFFAOYSA-N
MW330.56 g/mol
LogP7.28
Rot. Bonds16

About 1-phenylheptadecan-2-one

1-phenylheptadecan-2-one (PubChem CID 12920609) has the molecular formula C23H38O and a molecular weight of 330.56 g/mol. Its IUPAC name is 1-phenylheptadecan-2-one.

Molecular Properties

Compound Name1-phenylheptadecan-2-one
PubChem CID12920609
Molecular FormulaC23H38O
Molecular Weight330.56 g/mol
Exact Mass330.29
IUPAC Name1-phenylheptadecan-2-one
SMILESCCCCCCCCCCCCCCCC(=O)Cc1ccccc1
InChIInChI=1S/C23H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-23(24)21-22-18-15-14-16-19-22/h14-16,18-19H,2-13,17,20-21H2,1H3
InChIKeyBERWCEXPPPHSGW-UHFFFAOYSA-N
XLogP7.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.56
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenylheptadecan-2-one?
The IUPAC name of 1-phenylheptadecan-2-one (CID 12920609) is 1-phenylheptadecan-2-one.
What is the SMILES notation for 1-phenylheptadecan-2-one?
The canonical SMILES for 1-phenylheptadecan-2-one is CCCCCCCCCCCCCCCC(=O)Cc1ccccc1.
What is the InChIKey of 1-phenylheptadecan-2-one?
The InChIKey is BERWCEXPPPHSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-23(24)21-22-18-15-14-16-19-22/h14-16,18-19H,2-13,17,20-21H2,1H3.
What are the key properties of 1-phenylheptadecan-2-one?
1-phenylheptadecan-2-one has a molecular weight of 330.56 g/mol, XLogP of 7.28, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylheptadecan-2-one is sourced from PubChem (CID 12920609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).