5-methyl-1-(4-methylphenyl)hex-4-en-3-one

C14H18O — CID 58766543

IUPAC5-methyl-1-(4-methylphenyl)hex-4-en-3-one
SMILESCC(C)=CC(=O)CCc1ccc(C)cc1
InChIInChI=1S/C14H18O/c1-11(2)10-14(15)9-8-13-6-4-12(3)5-7-13/h4-7,10H,8-9H2,1-3H3
InChIKeyKMPDMICGXCQEDI-UHFFFAOYSA-N
MW202.30 g/mol
LogP3.46
Rot. Bonds4

About 5-methyl-1-(4-methylphenyl)hex-4-en-3-one

5-methyl-1-(4-methylphenyl)hex-4-en-3-one (PubChem CID 58766543) has the molecular formula C14H18O and a molecular weight of 202.30 g/mol. Its IUPAC name is 5-methyl-1-(4-methylphenyl)hex-4-en-3-one.

Molecular Properties

Compound Name5-methyl-1-(4-methylphenyl)hex-4-en-3-one
PubChem CID58766543
Molecular FormulaC14H18O
Molecular Weight202.30 g/mol
Exact Mass202.14
IUPAC Name5-methyl-1-(4-methylphenyl)hex-4-en-3-one
SMILESCC(C)=CC(=O)CCc1ccc(C)cc1
InChIInChI=1S/C14H18O/c1-11(2)10-14(15)9-8-13-6-4-12(3)5-7-13/h4-7,10H,8-9H2,1-3H3
InChIKeyKMPDMICGXCQEDI-UHFFFAOYSA-N
XLogP3.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-methyl-1-pyridin-4-ylhex-4-en-3-one
CID 105112745
ethane;4-(4-methylphenyl)butan-2-one
CID 142847870
2-methyl-5-(4-methylphenyl)pent-1-en-3-one
CID 105113096
ethane;3-(4-methylphenyl)propanamide
CID 142510251
1-hydroxy-4-(4-methylphenyl)butan-2-one
CID 22628483
N,3-bis(4-methylphenyl)propanamide
CID 19220434
methane;5-(4-methylphenyl)pentan-2-one
CID 159376155
ethane;1-(4-methylphenyl)hexan-3-one
CID 143103433
butane;ethane;3-(4-methylphenyl)propanoic acid
CID 143489809
1-(3,4-dihydroxypyrrolidin-1-yl)-3-(4-methylphenyl)propan-1-one
CID 106670987
3-(4-methylphenyl)-N-phenylpropanamide
CID 2995602
3-[4-(4-methylphenyl)phenyl]-N-oxopropanamide
CID 142073021

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(4-methylphenyl)hex-4-en-3-one?
The IUPAC name of 5-methyl-1-(4-methylphenyl)hex-4-en-3-one (CID 58766543) is 5-methyl-1-(4-methylphenyl)hex-4-en-3-one.
What is the SMILES notation for 5-methyl-1-(4-methylphenyl)hex-4-en-3-one?
The canonical SMILES for 5-methyl-1-(4-methylphenyl)hex-4-en-3-one is CC(C)=CC(=O)CCc1ccc(C)cc1.
What is the InChIKey of 5-methyl-1-(4-methylphenyl)hex-4-en-3-one?
The InChIKey is KMPDMICGXCQEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O/c1-11(2)10-14(15)9-8-13-6-4-12(3)5-7-13/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 5-methyl-1-(4-methylphenyl)hex-4-en-3-one?
5-methyl-1-(4-methylphenyl)hex-4-en-3-one has a molecular weight of 202.30 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(4-methylphenyl)hex-4-en-3-one is sourced from PubChem (CID 58766543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).