2-decyl-1-(2-methylphenyl)butane-1,3-dione

C21H32O2 — CID 69380957

IUPAC2-decyl-1-(2-methylphenyl)butane-1,3-dione
SMILESCCCCCCCCCCC(C(C)=O)C(=O)c1ccccc1C
InChIInChI=1S/C21H32O2/c1-4-5-6-7-8-9-10-11-16-20(18(3)22)21(23)19-15-13-12-14-17(19)2/h12-15,20H,4-11,16H2,1-3H3
InChIKeyUXPYLUDOOGTMGQ-UHFFFAOYSA-N
MW316.49 g/mol
LogP5.91
Rot. Bonds12

About 2-decyl-1-(2-methylphenyl)butane-1,3-dione

2-decyl-1-(2-methylphenyl)butane-1,3-dione (PubChem CID 69380957) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is 2-decyl-1-(2-methylphenyl)butane-1,3-dione.

Molecular Properties

Compound Name2-decyl-1-(2-methylphenyl)butane-1,3-dione
PubChem CID69380957
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name2-decyl-1-(2-methylphenyl)butane-1,3-dione
SMILESCCCCCCCCCCC(C(C)=O)C(=O)c1ccccc1C
InChIInChI=1S/C21H32O2/c1-4-5-6-7-8-9-10-11-16-20(18(3)22)21(23)19-15-13-12-14-17(19)2/h12-15,20H,4-11,16H2,1-3H3
InChIKeyUXPYLUDOOGTMGQ-UHFFFAOYSA-N
XLogP5.91
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 55.91
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

tetradecan-5-yl 2-methylbenzoate
CID 531583
2-dodecyl-1-(3-methylphenyl)butane-1,3-dione
CID 22448169
N-heptadecan-9-yl-2-methylbenzamide
CID 3929540
3-nonyl-1-phenylpentane-2,4-dione
CID 70400980
butan-2-one;2-methylheptane;1-methyl-2-(3-methylbut-2-en-2-yl)benzene
CID 143336788
1-(2-methylphenyl)nonan-1-one
CID 63409672
1-(2-methylphenyl)undecan-1-one
CID 63409592
2-methyl-N,N-dipentylbenzamide
CID 4576290
iron(3+);tris(3-pentylpentane-2,4-dione)
CID 159636722
ditetratriacontan-9-yl benzene-1,2-dicarboxylate
CID 174790741
ditricosan-12-yl benzene-1,2-dicarboxylate
CID 66936794
dinonahectan-9-yl benzene-1,2-dicarboxylate
CID 139762193

Frequently Asked Questions

What is the IUPAC name of 2-decyl-1-(2-methylphenyl)butane-1,3-dione?
The IUPAC name of 2-decyl-1-(2-methylphenyl)butane-1,3-dione (CID 69380957) is 2-decyl-1-(2-methylphenyl)butane-1,3-dione.
What is the SMILES notation for 2-decyl-1-(2-methylphenyl)butane-1,3-dione?
The canonical SMILES for 2-decyl-1-(2-methylphenyl)butane-1,3-dione is CCCCCCCCCCC(C(C)=O)C(=O)c1ccccc1C.
What is the InChIKey of 2-decyl-1-(2-methylphenyl)butane-1,3-dione?
The InChIKey is UXPYLUDOOGTMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O2/c1-4-5-6-7-8-9-10-11-16-20(18(3)22)21(23)19-15-13-12-14-17(19)2/h12-15,20H,4-11,16H2,1-3H3.
What are the key properties of 2-decyl-1-(2-methylphenyl)butane-1,3-dione?
2-decyl-1-(2-methylphenyl)butane-1,3-dione has a molecular weight of 316.49 g/mol, XLogP of 5.91, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyl-1-(2-methylphenyl)butane-1,3-dione is sourced from PubChem (CID 69380957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).