1-phenyloctadecane-1,17-dione

C24H38O2 — CID 70545901

IUPAC1-phenyloctadecane-1,17-dione
SMILESCC(=O)CCCCCCCCCCCCCCCC(=O)c1ccccc1
InChIInChI=1S/C24H38O2/c1-22(25)18-14-11-9-7-5-3-2-4-6-8-10-12-17-21-24(26)23-19-15-13-16-20-23/h13,15-16,19-20H,2-12,14,17-18,21H2,1H3
InChIKeyZPYUTXCYRGKOEX-UHFFFAOYSA-N
MW358.57 g/mol
LogP7.31
Rot. Bonds17

About 1-phenyloctadecane-1,17-dione

1-phenyloctadecane-1,17-dione (PubChem CID 70545901) has the molecular formula C24H38O2 and a molecular weight of 358.57 g/mol. Its IUPAC name is 1-phenyloctadecane-1,17-dione.

Molecular Properties

Compound Name1-phenyloctadecane-1,17-dione
PubChem CID70545901
Molecular FormulaC24H38O2
Molecular Weight358.57 g/mol
Exact Mass358.29
IUPAC Name1-phenyloctadecane-1,17-dione
SMILESCC(=O)CCCCCCCCCCCCCCCC(=O)c1ccccc1
InChIInChI=1S/C24H38O2/c1-22(25)18-14-11-9-7-5-3-2-4-6-8-10-12-17-21-24(26)23-19-15-13-16-20-23/h13,15-16,19-20H,2-12,14,17-18,21H2,1H3
InChIKeyZPYUTXCYRGKOEX-UHFFFAOYSA-N
XLogP7.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.57
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 13147766
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1,15-diphenylpentadecane-1,15-dione
CID 159981687
1-phenylheptadecan-1-one
CID 577626
12-hydroxy-1-phenyldodecan-1-one
CID 11482778
benzoic acid;octan-2-one
CID 174815510
18-methyl-1-phenylnonadecan-1-one
CID 141198244
N,N-dimethyl-8-oxo-8-phenyloctanamide
CID 58982119
17-(dimethylamino)-1-phenylheptadecan-1-one;hydrobromide
CID 175178049
(Z)-5-methyl-1-phenyloct-5-ene-1,7-dione
CID 135076285
ethane;1-phenylpentan-1-one
CID 143728184
6-methyl-1-phenylheptan-1-one
CID 64505975

Frequently Asked Questions

What is the IUPAC name of 1-phenyloctadecane-1,17-dione?
The IUPAC name of 1-phenyloctadecane-1,17-dione (CID 70545901) is 1-phenyloctadecane-1,17-dione.
What is the SMILES notation for 1-phenyloctadecane-1,17-dione?
The canonical SMILES for 1-phenyloctadecane-1,17-dione is CC(=O)CCCCCCCCCCCCCCCC(=O)c1ccccc1.
What is the InChIKey of 1-phenyloctadecane-1,17-dione?
The InChIKey is ZPYUTXCYRGKOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O2/c1-22(25)18-14-11-9-7-5-3-2-4-6-8-10-12-17-21-24(26)23-19-15-13-16-20-23/h13,15-16,19-20H,2-12,14,17-18,21H2,1H3.
What are the key properties of 1-phenyloctadecane-1,17-dione?
1-phenyloctadecane-1,17-dione has a molecular weight of 358.57 g/mol, XLogP of 7.31, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyloctadecane-1,17-dione is sourced from PubChem (CID 70545901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).