(3S)-3-methyl-1-phenyltridecan-4-one

C20H32O — CID 157198847

IUPAC(3S)-3-methyl-1-phenyltridecan-4-one
SMILESCCCCCCCCCC(=O)[C@@H](C)CCc1ccccc1
InChIInChI=1S/C20H32O/c1-3-4-5-6-7-8-12-15-20(21)18(2)16-17-19-13-10-9-11-14-19/h9-11,13-14,18H,3-8,12,15-17H2,1-2H3/t18-/m0/s1
InChIKeyAQOHSVNKJLXXDL-SFHVURJKSA-N
MW288.47 g/mol
LogP5.97
Rot. Bonds12

About (3S)-3-methyl-1-phenyltridecan-4-one

(3S)-3-methyl-1-phenyltridecan-4-one (PubChem CID 157198847) has the molecular formula C20H32O and a molecular weight of 288.47 g/mol. Its IUPAC name is (3S)-3-methyl-1-phenyltridecan-4-one.

Molecular Properties

Compound Name(3S)-3-methyl-1-phenyltridecan-4-one
PubChem CID157198847
Molecular FormulaC20H32O
Molecular Weight288.47 g/mol
Exact Mass288.25
IUPAC Name(3S)-3-methyl-1-phenyltridecan-4-one
SMILESCCCCCCCCCC(=O)[C@@H](C)CCc1ccccc1
InChIInChI=1S/C20H32O/c1-3-4-5-6-7-8-12-15-20(21)18(2)16-17-19-13-10-9-11-14-19/h9-11,13-14,18H,3-8,12,15-17H2,1-2H3/t18-/m0/s1
InChIKeyAQOHSVNKJLXXDL-SFHVURJKSA-N
XLogP5.97
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 ≤ 55.97
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 (3S)-3-methyl-1-phenyltridecan-4-one?
The IUPAC name of (3S)-3-methyl-1-phenyltridecan-4-one (CID 157198847) is (3S)-3-methyl-1-phenyltridecan-4-one.
What is the SMILES notation for (3S)-3-methyl-1-phenyltridecan-4-one?
The canonical SMILES for (3S)-3-methyl-1-phenyltridecan-4-one is CCCCCCCCCC(=O)[C@@H](C)CCc1ccccc1.
What is the InChIKey of (3S)-3-methyl-1-phenyltridecan-4-one?
The InChIKey is AQOHSVNKJLXXDL-SFHVURJKSA-N. The full InChI is InChI=1S/C20H32O/c1-3-4-5-6-7-8-12-15-20(21)18(2)16-17-19-13-10-9-11-14-19/h9-11,13-14,18H,3-8,12,15-17H2,1-2H3/t18-/m0/s1.
What are the key properties of (3S)-3-methyl-1-phenyltridecan-4-one?
(3S)-3-methyl-1-phenyltridecan-4-one has a molecular weight of 288.47 g/mol, XLogP of 5.97, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1-phenyltridecan-4-one is sourced from PubChem (CID 157198847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).