3-phenyltetradecan-4-one

C20H32O — CID 114968845

IUPAC3-phenyltetradecan-4-one
SMILESCCCCCCCCCCC(=O)C(CC)c1ccccc1
InChIInChI=1S/C20H32O/c1-3-5-6-7-8-9-10-14-17-20(21)19(4-2)18-15-12-11-13-16-18/h11-13,15-16,19H,3-10,14,17H2,1-2H3
InChIKeyWAQDTAHOIBCYGL-UHFFFAOYSA-N
MW288.47 g/mol
LogP6.28
Rot. Bonds12

About 3-phenyltetradecan-4-one

3-phenyltetradecan-4-one (PubChem CID 114968845) has the molecular formula C20H32O and a molecular weight of 288.47 g/mol. Its IUPAC name is 3-phenyltetradecan-4-one.

Molecular Properties

Compound Name3-phenyltetradecan-4-one
PubChem CID114968845
Molecular FormulaC20H32O
Molecular Weight288.47 g/mol
Exact Mass288.25
IUPAC Name3-phenyltetradecan-4-one
SMILESCCCCCCCCCCC(=O)C(CC)c1ccccc1
InChIInChI=1S/C20H32O/c1-3-5-6-7-8-9-10-14-17-20(21)19(4-2)18-15-12-11-13-16-18/h11-13,15-16,19H,3-10,14,17H2,1-2H3
InChIKeyWAQDTAHOIBCYGL-UHFFFAOYSA-N
XLogP6.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.47
LogP ≤ 56.28
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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Related Compounds

1-amino-2-phenylundecan-3-one
CID 116566909
2-methyl-4-phenyldecan-5-one
CID 175352694
1-chloro-1-phenylnonan-2-one
CID 81236884
1-chloro-1-phenyldecan-2-one
CID 81235866
1-amino-1-phenylheptan-2-one
CID 116551276
hexyl (2R)-2-phenylbutanoate
CID 10729236
(1S,2S)-1-hydroxy-2-methyl-1-phenylnonan-3-one
CID 102384202
nonyl 2-phenylbutanoate
CID 91710335
3-pyridin-2-yldecan-4-one
CID 151300777
2-methyl-3-phenyloctadec-1-en-4-one
CID 23168846
cumene;octanoic acid
CID 174815768
2-phenyloctadecanoate
CID 22742145

Frequently Asked Questions

What is the IUPAC name of 3-phenyltetradecan-4-one?
The IUPAC name of 3-phenyltetradecan-4-one (CID 114968845) is 3-phenyltetradecan-4-one.
What is the SMILES notation for 3-phenyltetradecan-4-one?
The canonical SMILES for 3-phenyltetradecan-4-one is CCCCCCCCCCC(=O)C(CC)c1ccccc1.
What is the InChIKey of 3-phenyltetradecan-4-one?
The InChIKey is WAQDTAHOIBCYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O/c1-3-5-6-7-8-9-10-14-17-20(21)19(4-2)18-15-12-11-13-16-18/h11-13,15-16,19H,3-10,14,17H2,1-2H3.
What are the key properties of 3-phenyltetradecan-4-one?
3-phenyltetradecan-4-one has a molecular weight of 288.47 g/mol, XLogP of 6.28, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyltetradecan-4-one is sourced from PubChem (CID 114968845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).