(3,6,6-trimethylcyclohex-2-en-1-yl)methyl 3-oxobutanoate

C14H22O3 — CID 22114982

IUPAC(3,6,6-trimethylcyclohex-2-en-1-yl)methyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCC1C=C(C)CCC1(C)C
InChIInChI=1S/C14H22O3/c1-10-5-6-14(3,4)12(7-10)9-17-13(16)8-11(2)15/h7,12H,5-6,8-9H2,1-4H3
InChIKeyLQFJZANEWDOQDU-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.89
Rot. Bonds4

About (3,6,6-trimethylcyclohex-2-en-1-yl)methyl 3-oxobutanoate

(3,6,6-trimethylcyclohex-2-en-1-yl)methyl 3-oxobutanoate (PubChem CID 22114982) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (3,6,6-trimethylcyclohex-2-en-1-yl)methyl 3-oxobutanoate.

Molecular Properties

Compound Name(3,6,6-trimethylcyclohex-2-en-1-yl)methyl 3-oxobutanoate
PubChem CID22114982
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(3,6,6-trimethylcyclohex-2-en-1-yl)methyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCC1C=C(C)CCC1(C)C
InChIInChI=1S/C14H22O3/c1-10-5-6-14(3,4)12(7-10)9-17-13(16)8-11(2)15/h7,12H,5-6,8-9H2,1-4H3
InChIKeyLQFJZANEWDOQDU-UHFFFAOYSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Cyclogeranyl acetate
CID 539249
Chrysanthenyl isovalerate
CID 529750
cis-Chrysanthenyl isovalerate
CID 6431450
[(1S,5R,6S)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] 3-methylbutanoate
CID 162874495
1-p-Menthen-9-yl 2-methylbutanoate
CID 91753257
1-p-Menthen-9-yl 3-methylbutanoate
CID 91753258
ethyl (1R,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-ene-1-carboxylate
CID 178341244
Ethyl alpha-acetyl-2-cyclohexene-1-acetate
CID 11009195
(2,4,4-Trimethyl-2-cyclohexenyl)methyl butyrate
CID 91664368
Methyl 4,6,6-trimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 12576899
3-Cyclohexene-1-carboxylic acid, 1-acetyl-4,6-dimethyl-, ethyl ester
CID 106763
2,7,7-Trimethylbicyclo[3.1.1]hept-2-en-6-yl 2-methylbutanoate
CID 91693263

Frequently Asked Questions

What is the IUPAC name of (3,6,6-trimethylcyclohex-2-en-1-yl)methyl 3-oxobutanoate?
The IUPAC name of (3,6,6-trimethylcyclohex-2-en-1-yl)methyl 3-oxobutanoate (CID 22114982) is (3,6,6-trimethylcyclohex-2-en-1-yl)methyl 3-oxobutanoate.
What is the SMILES notation for (3,6,6-trimethylcyclohex-2-en-1-yl)methyl 3-oxobutanoate?
The canonical SMILES for (3,6,6-trimethylcyclohex-2-en-1-yl)methyl 3-oxobutanoate is CC(=O)CC(=O)OCC1C=C(C)CCC1(C)C.
What is the InChIKey of (3,6,6-trimethylcyclohex-2-en-1-yl)methyl 3-oxobutanoate?
The InChIKey is LQFJZANEWDOQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-10-5-6-14(3,4)12(7-10)9-17-13(16)8-11(2)15/h7,12H,5-6,8-9H2,1-4H3.
What are the key properties of (3,6,6-trimethylcyclohex-2-en-1-yl)methyl 3-oxobutanoate?
(3,6,6-trimethylcyclohex-2-en-1-yl)methyl 3-oxobutanoate has a molecular weight of 238.33 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6,6-trimethylcyclohex-2-en-1-yl)methyl 3-oxobutanoate is sourced from PubChem (CID 22114982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).