[4-oxo-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] dodecanoate

C25H44O3 — CID 91147016

IUPAC[4-oxo-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(C)CC(=O)C1=C(C)CCCC1(C)C
InChIInChI=1S/C25H44O3/c1-6-7-8-9-10-11-12-13-14-17-23(27)28-21(3)19-22(26)24-20(2)16-15-18-25(24,4)5/h21H,6-19H2,1-5H3
InChIKeyZYCKJPGQGRDFHG-UHFFFAOYSA-N
MW392.62 g/mol
LogP7.32
Rot. Bonds14

About [4-oxo-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] dodecanoate

[4-oxo-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] dodecanoate (PubChem CID 91147016) has the molecular formula C25H44O3 and a molecular weight of 392.62 g/mol. Its IUPAC name is [4-oxo-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] dodecanoate.

Molecular Properties

Compound Name[4-oxo-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] dodecanoate
PubChem CID91147016
Molecular FormulaC25H44O3
Molecular Weight392.62 g/mol
Exact Mass392.33
IUPAC Name[4-oxo-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(C)CC(=O)C1=C(C)CCCC1(C)C
InChIInChI=1S/C25H44O3/c1-6-7-8-9-10-11-12-13-14-17-23(27)28-21(3)19-22(26)24-20(2)16-15-18-25(24,4)5/h21H,6-19H2,1-5H3
InChIKeyZYCKJPGQGRDFHG-UHFFFAOYSA-N
XLogP7.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.62
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [4-oxo-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] dodecanoate with MolForge

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Related Compounds

Diacarperoxide A
CID 25017959
Membrenone B
CID 45028040
Methyl Diacarnoate A
CID 15813838
Membrenone A
CID 45028039
(-)-membrenone B
CID 11772560
Stearoyldelicone
CID 15834292
[(2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl] 3-methylbutanoate
CID 137639622
[(2R,3R,4R)-2-[(2S,3S)-6-ethyl-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-yl]-4-methyl-5-oxoheptan-3-yl] (2R)-2-methylbutanoate
CID 162921871
[(2R,3R,4R)-2-[(2R,3R)-6-ethyl-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-yl]-4-methyl-5-oxoheptan-3-yl] propanoate
CID 163035579
Ethyl 2-(5,5-dimethyl-3-oxocyclohexen-1-yl)acetate
CID 12426131
3-Cyclopentene-1-carboxylic acid, 4-methyl-2-oxo-3-pentyl-, ethyl ester
CID 111371
1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-3-oxo-, ethyl ester
CID 586472

Frequently Asked Questions

What is the IUPAC name of [4-oxo-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] dodecanoate?
The IUPAC name of [4-oxo-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] dodecanoate (CID 91147016) is [4-oxo-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] dodecanoate.
What is the SMILES notation for [4-oxo-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] dodecanoate?
The canonical SMILES for [4-oxo-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] dodecanoate is CCCCCCCCCCCC(=O)OC(C)CC(=O)C1=C(C)CCCC1(C)C.
What is the InChIKey of [4-oxo-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] dodecanoate?
The InChIKey is ZYCKJPGQGRDFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O3/c1-6-7-8-9-10-11-12-13-14-17-23(27)28-21(3)19-22(26)24-20(2)16-15-18-25(24,4)5/h21H,6-19H2,1-5H3.
What are the key properties of [4-oxo-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] dodecanoate?
[4-oxo-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] dodecanoate has a molecular weight of 392.62 g/mol, XLogP of 7.32, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] dodecanoate is sourced from PubChem (CID 91147016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).