3,7-dimethyl-4-phenyldecan-5-one

C18H28O — CID 114968742

IUPAC3,7-dimethyl-4-phenyldecan-5-one
SMILESCCCC(C)CC(=O)C(c1ccccc1)C(C)CC
InChIInChI=1S/C18H28O/c1-5-10-14(3)13-17(19)18(15(4)6-2)16-11-8-7-9-12-16/h7-9,11-12,14-15,18H,5-6,10,13H2,1-4H3
InChIKeyXBVFBOSFBIASKX-UHFFFAOYSA-N
MW260.42 g/mol
LogP5.21
Rot. Bonds8

About 3,7-dimethyl-4-phenyldecan-5-one

3,7-dimethyl-4-phenyldecan-5-one (PubChem CID 114968742) has the molecular formula C18H28O and a molecular weight of 260.42 g/mol. Its IUPAC name is 3,7-dimethyl-4-phenyldecan-5-one.

Molecular Properties

Compound Name3,7-dimethyl-4-phenyldecan-5-one
PubChem CID114968742
Molecular FormulaC18H28O
Molecular Weight260.42 g/mol
Exact Mass260.21
IUPAC Name3,7-dimethyl-4-phenyldecan-5-one
SMILESCCCC(C)CC(=O)C(c1ccccc1)C(C)CC
InChIInChI=1S/C18H28O/c1-5-10-14(3)13-17(19)18(15(4)6-2)16-11-8-7-9-12-16/h7-9,11-12,14-15,18H,5-6,10,13H2,1-4H3
InChIKeyXBVFBOSFBIASKX-UHFFFAOYSA-N
XLogP5.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.42
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3,7-dimethyl-4-phenyldecan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-1-amino-4-methyl-1-phenylhexan-2-one
CID 104891009
5-methyl-4-phenylhept-1-yn-3-one
CID 114978498
1-amino-4-methyl-1-phenylhexan-2-one
CID 116551142
N-(1,3-dihydroxypropan-2-yl)-3-methyl-2-phenylpentanamide
CID 65315116
N-(3-chloro-2-methylpropyl)-3-methyl-2-phenylpentanamide
CID 114302680
1-cyclohexyl-4-methyl-3-phenylhexan-2-one
CID 114967641
N-(3-bromobutyl)-3-methyl-2-phenylpentanamide
CID 114312530
3-ethyl-2-phenylhexanoic acid
CID 143465377
tert-butyl 3-methyl-2-phenylpentanoate
CID 63896641
N-(1-bromopropan-2-yl)-3-methyl-2-phenylpentanamide
CID 114310573
4-methyl-2-phenylheptanoic acid
CID 65430207
N-(2-aminobutyl)-3-methyl-2-phenylpentanamide
CID 63731148

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-4-phenyldecan-5-one?
The IUPAC name of 3,7-dimethyl-4-phenyldecan-5-one (CID 114968742) is 3,7-dimethyl-4-phenyldecan-5-one.
What is the SMILES notation for 3,7-dimethyl-4-phenyldecan-5-one?
The canonical SMILES for 3,7-dimethyl-4-phenyldecan-5-one is CCCC(C)CC(=O)C(c1ccccc1)C(C)CC.
What is the InChIKey of 3,7-dimethyl-4-phenyldecan-5-one?
The InChIKey is XBVFBOSFBIASKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O/c1-5-10-14(3)13-17(19)18(15(4)6-2)16-11-8-7-9-12-16/h7-9,11-12,14-15,18H,5-6,10,13H2,1-4H3.
What are the key properties of 3,7-dimethyl-4-phenyldecan-5-one?
3,7-dimethyl-4-phenyldecan-5-one has a molecular weight of 260.42 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-4-phenyldecan-5-one is sourced from PubChem (CID 114968742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).