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

C19H28O2 — CID 4661081

IUPAC1-(2-methylphenyl)dodecane-1,2-dione
SMILESCCCCCCCCCCC(=O)C(=O)c1ccccc1C
InChIInChI=1S/C19H28O2/c1-3-4-5-6-7-8-9-10-15-18(20)19(21)17-14-12-11-13-16(17)2/h11-14H,3-10,15H2,1-2H3
InChIKeySPFRONUYKGQNHU-UHFFFAOYSA-N
MW288.43 g/mol
LogP5.28
Rot. Bonds11

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

1-(2-methylphenyl)dodecane-1,2-dione (PubChem CID 4661081) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is 1-(2-methylphenyl)dodecane-1,2-dione.

Molecular Properties

Compound Name1-(2-methylphenyl)dodecane-1,2-dione
PubChem CID4661081
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name1-(2-methylphenyl)dodecane-1,2-dione
SMILESCCCCCCCCCCC(=O)C(=O)c1ccccc1C
InChIInChI=1S/C19H28O2/c1-3-4-5-6-7-8-9-10-15-18(20)19(21)17-14-12-11-13-16(17)2/h11-14H,3-10,15H2,1-2H3
InChIKeySPFRONUYKGQNHU-UHFFFAOYSA-N
XLogP5.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.43
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylphenyl)hexane-1,2-dione
CID 123909332
2-(2-oxotetradecanoyl)benzoic acid
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CID 63409592
1-(2-methylphenyl)nonan-1-one
CID 63409672
1-(2-methylphenyl)butane-1,2-dione
CID 69199618
CID 101317883
CID 101317883
CID 101318027
CID 101318027
cobalt;octanoic acid;1,2-xylene
CID 175075701
1-(2,3-dimethylphenyl)nonan-1-one
CID 112698774
N-hexyl-2-methylbenzamide
CID 3017102
tridecyl 2-methylbenzoate
CID 530568
2-methyl-N,N-dipentylbenzamide
CID 4576290

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)dodecane-1,2-dione?
The IUPAC name of 1-(2-methylphenyl)dodecane-1,2-dione (CID 4661081) is 1-(2-methylphenyl)dodecane-1,2-dione.
What is the SMILES notation for 1-(2-methylphenyl)dodecane-1,2-dione?
The canonical SMILES for 1-(2-methylphenyl)dodecane-1,2-dione is CCCCCCCCCCC(=O)C(=O)c1ccccc1C.
What is the InChIKey of 1-(2-methylphenyl)dodecane-1,2-dione?
The InChIKey is SPFRONUYKGQNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2/c1-3-4-5-6-7-8-9-10-15-18(20)19(21)17-14-12-11-13-16(17)2/h11-14H,3-10,15H2,1-2H3.
What are the key properties of 1-(2-methylphenyl)dodecane-1,2-dione?
1-(2-methylphenyl)dodecane-1,2-dione has a molecular weight of 288.43 g/mol, XLogP of 5.28, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)dodecane-1,2-dione is sourced from PubChem (CID 4661081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).