5-methyl-1-(2-methylphenyl)hex-5-en-2-one

C14H18O — CID 114473510

IUPAC5-methyl-1-(2-methylphenyl)hex-5-en-2-one
SMILESC=C(C)CCC(=O)Cc1ccccc1C
InChIInChI=1S/C14H18O/c1-11(2)8-9-14(15)10-13-7-5-4-6-12(13)3/h4-7H,1,8-10H2,2-3H3
InChIKeyIAJFHJCBBMMSFL-UHFFFAOYSA-N
MW202.30 g/mol
LogP3.46
Rot. Bonds5

About 5-methyl-1-(2-methylphenyl)hex-5-en-2-one

5-methyl-1-(2-methylphenyl)hex-5-en-2-one (PubChem CID 114473510) has the molecular formula C14H18O and a molecular weight of 202.30 g/mol. Its IUPAC name is 5-methyl-1-(2-methylphenyl)hex-5-en-2-one.

Molecular Properties

Compound Name5-methyl-1-(2-methylphenyl)hex-5-en-2-one
PubChem CID114473510
Molecular FormulaC14H18O
Molecular Weight202.30 g/mol
Exact Mass202.14
IUPAC Name5-methyl-1-(2-methylphenyl)hex-5-en-2-one
SMILESC=C(C)CCC(=O)Cc1ccccc1C
InChIInChI=1S/C14H18O/c1-11(2)8-9-14(15)10-13-7-5-4-6-12(13)3/h4-7H,1,8-10H2,2-3H3
InChIKeyIAJFHJCBBMMSFL-UHFFFAOYSA-N
XLogP3.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 105129887
1-(2-methylphenyl)heptan-2-one
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1-(3-chloro-2-fluorophenyl)-5-methylhex-5-en-2-one
CID 114473716
2-(2-methylphenyl)acetic acid
CID 67440217
1,5-bis(2-methylphenyl)pentan-3-one
CID 15191871
1-methyl-2-[2-(2-methylphenyl)ethyl]benzene;2-methylprop-2-en-1-ol
CID 169131564
4-butoxy-1-(2-methylphenyl)butan-2-one
CID 55096223
acetic acid;1-ethyl-2-methylbenzene
CID 67948051
1-(2-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 113229487
1-(3,6-dimethylhept-6-enyl)-2-methylbenzene
CID 176975448
1-ethylsulfanyl-3-(2-methylphenyl)propan-2-one
CID 65131209
1-methyl-2-(2-methylidenebutyl)benzene
CID 123760109

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(2-methylphenyl)hex-5-en-2-one?
The IUPAC name of 5-methyl-1-(2-methylphenyl)hex-5-en-2-one (CID 114473510) is 5-methyl-1-(2-methylphenyl)hex-5-en-2-one.
What is the SMILES notation for 5-methyl-1-(2-methylphenyl)hex-5-en-2-one?
The canonical SMILES for 5-methyl-1-(2-methylphenyl)hex-5-en-2-one is C=C(C)CCC(=O)Cc1ccccc1C.
What is the InChIKey of 5-methyl-1-(2-methylphenyl)hex-5-en-2-one?
The InChIKey is IAJFHJCBBMMSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O/c1-11(2)8-9-14(15)10-13-7-5-4-6-12(13)3/h4-7H,1,8-10H2,2-3H3.
What are the key properties of 5-methyl-1-(2-methylphenyl)hex-5-en-2-one?
5-methyl-1-(2-methylphenyl)hex-5-en-2-one has a molecular weight of 202.30 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(2-methylphenyl)hex-5-en-2-one is sourced from PubChem (CID 114473510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).