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

C23H36O2 — CID 22448169

IUPAC2-dodecyl-1-(3-methylphenyl)butane-1,3-dione
SMILESCCCCCCCCCCCCC(C(C)=O)C(=O)c1cccc(C)c1
InChIInChI=1S/C23H36O2/c1-4-5-6-7-8-9-10-11-12-13-17-22(20(3)24)23(25)21-16-14-15-19(2)18-21/h14-16,18,22H,4-13,17H2,1-3H3
InChIKeySSAXYUASUFPSFM-UHFFFAOYSA-N
MW344.54 g/mol
LogP6.69
Rot. Bonds14

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

2-dodecyl-1-(3-methylphenyl)butane-1,3-dione (PubChem CID 22448169) has the molecular formula C23H36O2 and a molecular weight of 344.54 g/mol. Its IUPAC name is 2-dodecyl-1-(3-methylphenyl)butane-1,3-dione.

Molecular Properties

Compound Name2-dodecyl-1-(3-methylphenyl)butane-1,3-dione
PubChem CID22448169
Molecular FormulaC23H36O2
Molecular Weight344.54 g/mol
Exact Mass344.27
IUPAC Name2-dodecyl-1-(3-methylphenyl)butane-1,3-dione
SMILESCCCCCCCCCCCCC(C(C)=O)C(=O)c1cccc(C)c1
InChIInChI=1S/C23H36O2/c1-4-5-6-7-8-9-10-11-12-13-17-22(20(3)24)23(25)21-16-14-15-19(2)18-21/h14-16,18,22H,4-13,17H2,1-3H3
InChIKeySSAXYUASUFPSFM-UHFFFAOYSA-N
XLogP6.69
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 56.69
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

2-hydroxy-1-(3-methylphenyl)nonan-1-one
CID 70534540
2-decyl-1-(2-methylphenyl)butane-1,3-dione
CID 69380957
pentadecan-2-yl 3-methylbenzoate
CID 531573
tridecan-5-yl 3-methylbenzoate
CID 531568
tetradecan-4-yl 3-methylbenzoate
CID 531571
3-methyl-N,N-di(undecyl)benzamide
CID 533252
2-(3-methylbenzoyl)oxydecanoic acid
CID 22889778
2-benzoyldodecanamide
CID 87280750
heptadecyl 3-methylbenzoate
CID 530478
1-(3-methylphenyl)decan-1-ol
CID 63411280
2-(3-methylphenyl)undecan-1-ol
CID 79417930
ethane;1-ethyl-3-methylbenzene;3-methylbutan-2-one;2-methylheptane
CID 142121532

Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-1-(3-methylphenyl)butane-1,3-dione?
The IUPAC name of 2-dodecyl-1-(3-methylphenyl)butane-1,3-dione (CID 22448169) is 2-dodecyl-1-(3-methylphenyl)butane-1,3-dione.
What is the SMILES notation for 2-dodecyl-1-(3-methylphenyl)butane-1,3-dione?
The canonical SMILES for 2-dodecyl-1-(3-methylphenyl)butane-1,3-dione is CCCCCCCCCCCCC(C(C)=O)C(=O)c1cccc(C)c1.
What is the InChIKey of 2-dodecyl-1-(3-methylphenyl)butane-1,3-dione?
The InChIKey is SSAXYUASUFPSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O2/c1-4-5-6-7-8-9-10-11-12-13-17-22(20(3)24)23(25)21-16-14-15-19(2)18-21/h14-16,18,22H,4-13,17H2,1-3H3.
What are the key properties of 2-dodecyl-1-(3-methylphenyl)butane-1,3-dione?
2-dodecyl-1-(3-methylphenyl)butane-1,3-dione has a molecular weight of 344.54 g/mol, XLogP of 6.69, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-1-(3-methylphenyl)butane-1,3-dione is sourced from PubChem (CID 22448169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).