(E)-16-phenylhexadec-3-en-2-one

C22H34O — CID 5273614

IUPAC(E)-16-phenylhexadec-3-en-2-one
SMILESCC(=O)/C=C/CCCCCCCCCCCCc1ccccc1
InChIInChI=1S/C22H34O/c1-21(23)17-13-10-8-6-4-2-3-5-7-9-11-14-18-22-19-15-12-16-20-22/h12-13,15-17,19-20H,2-11,14,18H2,1H3/b17-13+
InChIKeyMRIJVCUMMLLFRJ-GHRIWEEISA-N
MW314.51 g/mol
LogP6.67
Rot. Bonds14

About (E)-16-phenylhexadec-3-en-2-one

(E)-16-phenylhexadec-3-en-2-one (PubChem CID 5273614) has the molecular formula C22H34O and a molecular weight of 314.51 g/mol. Its IUPAC name is (E)-16-phenylhexadec-3-en-2-one.

Molecular Properties

Compound Name(E)-16-phenylhexadec-3-en-2-one
PubChem CID5273614
Molecular FormulaC22H34O
Molecular Weight314.51 g/mol
Exact Mass314.26
IUPAC Name(E)-16-phenylhexadec-3-en-2-one
SMILESCC(=O)/C=C/CCCCCCCCCCCCc1ccccc1
InChIInChI=1S/C22H34O/c1-21(23)17-13-10-8-6-4-2-3-5-7-9-11-14-18-22-19-15-12-16-20-22/h12-13,15-17,19-20H,2-11,14,18H2,1H3/b17-13+
InChIKeyMRIJVCUMMLLFRJ-GHRIWEEISA-N
XLogP6.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.51
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-16-phenylhexadec-3-en-2-one?
The IUPAC name of (E)-16-phenylhexadec-3-en-2-one (CID 5273614) is (E)-16-phenylhexadec-3-en-2-one.
What is the SMILES notation for (E)-16-phenylhexadec-3-en-2-one?
The canonical SMILES for (E)-16-phenylhexadec-3-en-2-one is CC(=O)/C=C/CCCCCCCCCCCCc1ccccc1.
What is the InChIKey of (E)-16-phenylhexadec-3-en-2-one?
The InChIKey is MRIJVCUMMLLFRJ-GHRIWEEISA-N. The full InChI is InChI=1S/C22H34O/c1-21(23)17-13-10-8-6-4-2-3-5-7-9-11-14-18-22-19-15-12-16-20-22/h12-13,15-17,19-20H,2-11,14,18H2,1H3/b17-13+.
What are the key properties of (E)-16-phenylhexadec-3-en-2-one?
(E)-16-phenylhexadec-3-en-2-one has a molecular weight of 314.51 g/mol, XLogP of 6.67, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-16-phenylhexadec-3-en-2-one is sourced from PubChem (CID 5273614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).