5-butyl-4-methylidene-1-(4-methylphenyl)nonan-1-one

C21H32O — CID 101165457

IUPAC5-butyl-4-methylidene-1-(4-methylphenyl)nonan-1-one
SMILESC=C(CCC(=O)c1ccc(C)cc1)C(CCCC)CCCC
InChIInChI=1S/C21H32O/c1-5-7-9-19(10-8-6-2)18(4)13-16-21(22)20-14-11-17(3)12-15-20/h11-12,14-15,19H,4-10,13,16H2,1-3H3
InChIKeyJVKJBUVKSVEJNZ-UHFFFAOYSA-N
MW300.49 g/mol
LogP6.51
Rot. Bonds11

About 5-butyl-4-methylidene-1-(4-methylphenyl)nonan-1-one

5-butyl-4-methylidene-1-(4-methylphenyl)nonan-1-one (PubChem CID 101165457) has the molecular formula C21H32O and a molecular weight of 300.49 g/mol. Its IUPAC name is 5-butyl-4-methylidene-1-(4-methylphenyl)nonan-1-one.

Molecular Properties

Compound Name5-butyl-4-methylidene-1-(4-methylphenyl)nonan-1-one
PubChem CID101165457
Molecular FormulaC21H32O
Molecular Weight300.49 g/mol
Exact Mass300.25
IUPAC Name5-butyl-4-methylidene-1-(4-methylphenyl)nonan-1-one
SMILESC=C(CCC(=O)c1ccc(C)cc1)C(CCCC)CCCC
InChIInChI=1S/C21H32O/c1-5-7-9-19(10-8-6-2)18(4)13-16-21(22)20-14-11-17(3)12-15-20/h11-12,14-15,19H,4-10,13,16H2,1-3H3
InChIKeyJVKJBUVKSVEJNZ-UHFFFAOYSA-N
XLogP6.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.49
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-(4-hexanoylphenyl)phenyl]phenyl]hexan-1-one
CID 4202714
N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]pentanamide
CID 108540679
2-methyldodecan-2-amine;4-(4-methylphenyl)-4-oxobutanoic acid
CID 173353069
2-ethylhexanoyl 4-methylbenzenecarboperoxoate
CID 154000773
1-[4-(4-acetylphenyl)phenyl]pentan-1-one
CID 10989623
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
(2R,3S)-2,3-dihydroxy-1-(4-methylphenyl)heptan-1-one
CID 134930916
2-methyl-6-(4-methylphenyl)-6-oxohexanoic acid
CID 22420412
1-methyl-4-[(2R)-2-prop-1-en-2-ylhexyl]benzene
CID 158829863
4-(2-aminoethyl)-1-(4-methylphenyl)heptan-1-one
CID 116582789
2-(ethylamino)-1-(4-methylphenyl)hexan-1-one
CID 165361446
3-fluoro-1-(4-methylphenyl)propan-1-one
CID 89142724

Frequently Asked Questions

What is the IUPAC name of 5-butyl-4-methylidene-1-(4-methylphenyl)nonan-1-one?
The IUPAC name of 5-butyl-4-methylidene-1-(4-methylphenyl)nonan-1-one (CID 101165457) is 5-butyl-4-methylidene-1-(4-methylphenyl)nonan-1-one.
What is the SMILES notation for 5-butyl-4-methylidene-1-(4-methylphenyl)nonan-1-one?
The canonical SMILES for 5-butyl-4-methylidene-1-(4-methylphenyl)nonan-1-one is C=C(CCC(=O)c1ccc(C)cc1)C(CCCC)CCCC.
What is the InChIKey of 5-butyl-4-methylidene-1-(4-methylphenyl)nonan-1-one?
The InChIKey is JVKJBUVKSVEJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O/c1-5-7-9-19(10-8-6-2)18(4)13-16-21(22)20-14-11-17(3)12-15-20/h11-12,14-15,19H,4-10,13,16H2,1-3H3.
What are the key properties of 5-butyl-4-methylidene-1-(4-methylphenyl)nonan-1-one?
5-butyl-4-methylidene-1-(4-methylphenyl)nonan-1-one has a molecular weight of 300.49 g/mol, XLogP of 6.51, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4-methylidene-1-(4-methylphenyl)nonan-1-one is sourced from PubChem (CID 101165457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).