1-(2-hexyl-4-methylphenyl)butane-1,3-dione

C17H24O2 — CID 163607931

IUPAC1-(2-hexyl-4-methylphenyl)butane-1,3-dione
SMILESCCCCCCc1cc(C)ccc1C(=O)CC(C)=O
InChIInChI=1S/C17H24O2/c1-4-5-6-7-8-15-11-13(2)9-10-16(15)17(19)12-14(3)18/h9-11H,4-8,12H2,1-3H3
InChIKeyHDJVSOFAWLSLER-UHFFFAOYSA-N
MW260.38 g/mol
LogP4.28
Rot. Bonds8

About 1-(2-hexyl-4-methylphenyl)butane-1,3-dione

1-(2-hexyl-4-methylphenyl)butane-1,3-dione (PubChem CID 163607931) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 1-(2-hexyl-4-methylphenyl)butane-1,3-dione.

Molecular Properties

Compound Name1-(2-hexyl-4-methylphenyl)butane-1,3-dione
PubChem CID163607931
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name1-(2-hexyl-4-methylphenyl)butane-1,3-dione
SMILESCCCCCCc1cc(C)ccc1C(=O)CC(C)=O
InChIInChI=1S/C17H24O2/c1-4-5-6-7-8-15-11-13(2)9-10-16(15)17(19)12-14(3)18/h9-11H,4-8,12H2,1-3H3
InChIKeyHDJVSOFAWLSLER-UHFFFAOYSA-N
XLogP4.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-tetradecylbenzoic acid
CID 174671102
2-hexyl-4-methylbenzoic acid
CID 67543918
1-(2,4-dimethylphenyl)butane-1,3-dione
CID 19917258
2-ethyl-1-hexyl-4-methylbenzene
CID 155704456
4,6-dihexylbenzene-1,3-dicarboxamide
CID 140600774
1-(2,4-dimethylphenyl)decane-1,3-dione
CID 43321493
4-methyl-2-octadecylbenzenesulfonic acid
CID 54163879
2-heptadecylterephthalic acid
CID 19597057
4-hydroxy-2-octadecylbenzoic acid
CID 23112599
4-hydroxy-2-pentadecylbenzoic acid
CID 69021357
N-[1-(2,4-dimethylphenyl)ethylideneamino]decanamide
CID 3291865
2-decylbenzene-1,4-dicarboxamide
CID 141297186

Frequently Asked Questions

What is the IUPAC name of 1-(2-hexyl-4-methylphenyl)butane-1,3-dione?
The IUPAC name of 1-(2-hexyl-4-methylphenyl)butane-1,3-dione (CID 163607931) is 1-(2-hexyl-4-methylphenyl)butane-1,3-dione.
What is the SMILES notation for 1-(2-hexyl-4-methylphenyl)butane-1,3-dione?
The canonical SMILES for 1-(2-hexyl-4-methylphenyl)butane-1,3-dione is CCCCCCc1cc(C)ccc1C(=O)CC(C)=O.
What is the InChIKey of 1-(2-hexyl-4-methylphenyl)butane-1,3-dione?
The InChIKey is HDJVSOFAWLSLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2/c1-4-5-6-7-8-15-11-13(2)9-10-16(15)17(19)12-14(3)18/h9-11H,4-8,12H2,1-3H3.
What are the key properties of 1-(2-hexyl-4-methylphenyl)butane-1,3-dione?
1-(2-hexyl-4-methylphenyl)butane-1,3-dione has a molecular weight of 260.38 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hexyl-4-methylphenyl)butane-1,3-dione is sourced from PubChem (CID 163607931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).