(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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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).