5-methyl-1-(2-methylphenyl)hexane-1,4-dione

C14H18O2 — CID 58283906

IUPAC5-methyl-1-(2-methylphenyl)hexane-1,4-dione
SMILESCc1ccccc1C(=O)CCC(=O)C(C)C
InChIInChI=1S/C14H18O2/c1-10(2)13(15)8-9-14(16)12-7-5-4-6-11(12)3/h4-7,10H,8-9H2,1-3H3
InChIKeyGEONLFWLJOIPNY-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.18
Rot. Bonds5

About 5-methyl-1-(2-methylphenyl)hexane-1,4-dione

5-methyl-1-(2-methylphenyl)hexane-1,4-dione (PubChem CID 58283906) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 5-methyl-1-(2-methylphenyl)hexane-1,4-dione.

Molecular Properties

Compound Name5-methyl-1-(2-methylphenyl)hexane-1,4-dione
PubChem CID58283906
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name5-methyl-1-(2-methylphenyl)hexane-1,4-dione
SMILESCc1ccccc1C(=O)CCC(=O)C(C)C
InChIInChI=1S/C14H18O2/c1-10(2)13(15)8-9-14(16)12-7-5-4-6-11(12)3/h4-7,10H,8-9H2,1-3H3
InChIKeyGEONLFWLJOIPNY-UHFFFAOYSA-N
XLogP3.18
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-methyl-1-(2-methylphenyl)hexan-1-one
CID 83157538
1-(2-methylphenyl)-3-propan-2-yloxypropan-1-one
CID 114998408
ethyl 4-(2-methylphenyl)-4-oxobutanoate
CID 24727317
1,2-bis(2-methylphenyl)ethanone
CID 11345119
1-(2-methylphenyl)undecan-1-one
CID 63409592
3-methyl-1-(2-methylphenyl)pentan-1-one
CID 62620781
8-(2-methylphenyl)-8-oxooctanoic acid
CID 24726897
1-(2-methylphenyl)nonan-1-one
CID 63409672
N-[2-(diethylamino)propyl]-4-(2-methylphenyl)-4-oxobutanamide
CID 110620399
1-(2-methylphenyl)-2-[methyl(propan-2-yl)amino]ethanone
CID 43794597
1-(2-methylphenyl)-4-phenylbutan-1-one
CID 62621150
3-[ethyl(2-methylbutyl)amino]-1-(2-methylphenyl)propan-1-one
CID 79481123

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(2-methylphenyl)hexane-1,4-dione?
The IUPAC name of 5-methyl-1-(2-methylphenyl)hexane-1,4-dione (CID 58283906) is 5-methyl-1-(2-methylphenyl)hexane-1,4-dione.
What is the SMILES notation for 5-methyl-1-(2-methylphenyl)hexane-1,4-dione?
The canonical SMILES for 5-methyl-1-(2-methylphenyl)hexane-1,4-dione is Cc1ccccc1C(=O)CCC(=O)C(C)C.
What is the InChIKey of 5-methyl-1-(2-methylphenyl)hexane-1,4-dione?
The InChIKey is GEONLFWLJOIPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-10(2)13(15)8-9-14(16)12-7-5-4-6-11(12)3/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 5-methyl-1-(2-methylphenyl)hexane-1,4-dione?
5-methyl-1-(2-methylphenyl)hexane-1,4-dione has a molecular weight of 218.30 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(2-methylphenyl)hexane-1,4-dione is sourced from PubChem (CID 58283906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).