(2,4,4-trimethylcyclohexen-1-yl)methyl acetate

C12H20O2 — CID 91750003

IUPAC(2,4,4-trimethylcyclohexen-1-yl)methyl acetate
SMILESCC(=O)OCC1=C(C)CC(C)(C)CC1
InChIInChI=1S/C12H20O2/c1-9-7-12(3,4)6-5-11(9)8-14-10(2)13/h5-8H2,1-4H3
InChIKeyPJBZKRBNXOKTOE-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.08
Rot. Bonds2

About (2,4,4-trimethylcyclohexen-1-yl)methyl acetate

(2,4,4-trimethylcyclohexen-1-yl)methyl acetate (PubChem CID 91750003) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (2,4,4-trimethylcyclohexen-1-yl)methyl acetate.

Molecular Properties

Compound Name(2,4,4-trimethylcyclohexen-1-yl)methyl acetate
PubChem CID91750003
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(2,4,4-trimethylcyclohexen-1-yl)methyl acetate
SMILESCC(=O)OCC1=C(C)CC(C)(C)CC1
InChIInChI=1S/C12H20O2/c1-9-7-12(3,4)6-5-11(9)8-14-10(2)13/h5-8H2,1-4H3
InChIKeyPJBZKRBNXOKTOE-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Perillyl acetate
CID 61780
[(3R,4R,7R)-3,5,5-trimethyl-7-propan-2-yl-1,2,3,4,6,7-hexahydroinden-4-yl] acetate
CID 44479488
2,6,6-Trimethylcyclohexenemethyl acetate
CID 524247
1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, ethyl ester
CID 175173
[(3R,4S,7R)-3,5,5-trimethyl-7-propan-2-yl-1,2,3,4,6,7-hexahydroinden-4-yl] acetate
CID 101600022
[(5R)-2,5,6,6-tetramethylcyclohexen-1-yl]methyl acetate
CID 163035424
4-Hexen-1-ol, 5-methyl-2-(1-methylethylidene)-, 1-acetate, dihydro deriv.
CID 112727
beta-Isocyclolavandulyl acetate
CID 91750007
beta-Isocyclolavandulyl propionate
CID 91750010
[(6S)-4,4,6-trimethylcyclohexen-1-yl]methyl 2-methylpropanoate
CID 163105741
[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate
CID 5325829
(3,5,5-Trimethylcyclohex-2-en-1-yl) acetate
CID 10976128

Frequently Asked Questions

What is the IUPAC name of (2,4,4-trimethylcyclohexen-1-yl)methyl acetate?
The IUPAC name of (2,4,4-trimethylcyclohexen-1-yl)methyl acetate (CID 91750003) is (2,4,4-trimethylcyclohexen-1-yl)methyl acetate.
What is the SMILES notation for (2,4,4-trimethylcyclohexen-1-yl)methyl acetate?
The canonical SMILES for (2,4,4-trimethylcyclohexen-1-yl)methyl acetate is CC(=O)OCC1=C(C)CC(C)(C)CC1.
What is the InChIKey of (2,4,4-trimethylcyclohexen-1-yl)methyl acetate?
The InChIKey is PJBZKRBNXOKTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-9-7-12(3,4)6-5-11(9)8-14-10(2)13/h5-8H2,1-4H3.
What are the key properties of (2,4,4-trimethylcyclohexen-1-yl)methyl acetate?
(2,4,4-trimethylcyclohexen-1-yl)methyl acetate has a molecular weight of 196.29 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,4-trimethylcyclohexen-1-yl)methyl acetate is sourced from PubChem (CID 91750003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).