1-(2-methylphenyl)hexane-1,2-dione

C13H16O2 — CID 123909332

IUPAC1-(2-methylphenyl)hexane-1,2-dione
SMILESCCCCC(=O)C(=O)c1ccccc1C
InChIInChI=1S/C13H16O2/c1-3-4-9-12(14)13(15)11-8-6-5-7-10(11)2/h5-8H,3-4,9H2,1-2H3
InChIKeyWQGVXGFTVJQKEE-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.94
Rot. Bonds5

About 1-(2-methylphenyl)hexane-1,2-dione

1-(2-methylphenyl)hexane-1,2-dione (PubChem CID 123909332) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 1-(2-methylphenyl)hexane-1,2-dione.

Molecular Properties

Compound Name1-(2-methylphenyl)hexane-1,2-dione
PubChem CID123909332
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name1-(2-methylphenyl)hexane-1,2-dione
SMILESCCCCC(=O)C(=O)c1ccccc1C
InChIInChI=1S/C13H16O2/c1-3-4-9-12(14)13(15)11-8-6-5-7-10(11)2/h5-8H,3-4,9H2,1-2H3
InChIKeyWQGVXGFTVJQKEE-UHFFFAOYSA-N
XLogP2.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylphenyl)dodecane-1,2-dione
CID 4661081
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1-(2-methylphenyl)nonan-1-one
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1-(2-methylphenyl)undecan-1-one
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1-hex-1-en-2-yl-2-methylbenzene
CID 10535245
1-methyl-2-(2-methylhept-2-en-3-yl)benzene
CID 142356923
2-methyl-N,N-dipentylbenzamide
CID 4576290
1-naphthalen-1-ylpentane-1,2-dione
CID 69248581
CID 101317883
CID 101317883
CID 101318027
CID 101318027
N-hexyl-2-methylbenzamide
CID 3017102

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)hexane-1,2-dione?
The IUPAC name of 1-(2-methylphenyl)hexane-1,2-dione (CID 123909332) is 1-(2-methylphenyl)hexane-1,2-dione.
What is the SMILES notation for 1-(2-methylphenyl)hexane-1,2-dione?
The canonical SMILES for 1-(2-methylphenyl)hexane-1,2-dione is CCCCC(=O)C(=O)c1ccccc1C.
What is the InChIKey of 1-(2-methylphenyl)hexane-1,2-dione?
The InChIKey is WQGVXGFTVJQKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-3-4-9-12(14)13(15)11-8-6-5-7-10(11)2/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 1-(2-methylphenyl)hexane-1,2-dione?
1-(2-methylphenyl)hexane-1,2-dione has a molecular weight of 204.27 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)hexane-1,2-dione is sourced from PubChem (CID 123909332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).