(2,4,4-trimethylcyclohex-2-en-1-yl) acetate

C11H18O2 — CID 10607507

IUPAC(2,4,4-trimethylcyclohex-2-en-1-yl) acetate
SMILESCC(=O)OC1CCC(C)(C)C=C1C
InChIInChI=1S/C11H18O2/c1-8-7-11(3,4)6-5-10(8)13-9(2)12/h7,10H,5-6H2,1-4H3
InChIKeyDAYZBIJFCIIFJX-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.68
Rot. Bonds1

About (2,4,4-trimethylcyclohex-2-en-1-yl) acetate

(2,4,4-trimethylcyclohex-2-en-1-yl) acetate (PubChem CID 10607507) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (2,4,4-trimethylcyclohex-2-en-1-yl) acetate.

Molecular Properties

Compound Name(2,4,4-trimethylcyclohex-2-en-1-yl) acetate
PubChem CID10607507
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(2,4,4-trimethylcyclohex-2-en-1-yl) acetate
SMILESCC(=O)OC1CCC(C)(C)C=C1C
InChIInChI=1S/C11H18O2/c1-8-7-11(3,4)6-5-10(8)13-9(2)12/h7,10H,5-6H2,1-4H3
InChIKeyDAYZBIJFCIIFJX-UHFFFAOYSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.68
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-trimethylcyclohex-2-en-1-yl) acetate?
The IUPAC name of (2,4,4-trimethylcyclohex-2-en-1-yl) acetate (CID 10607507) is (2,4,4-trimethylcyclohex-2-en-1-yl) acetate.
What is the SMILES notation for (2,4,4-trimethylcyclohex-2-en-1-yl) acetate?
The canonical SMILES for (2,4,4-trimethylcyclohex-2-en-1-yl) acetate is CC(=O)OC1CCC(C)(C)C=C1C.
What is the InChIKey of (2,4,4-trimethylcyclohex-2-en-1-yl) acetate?
The InChIKey is DAYZBIJFCIIFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-8-7-11(3,4)6-5-10(8)13-9(2)12/h7,10H,5-6H2,1-4H3.
What are the key properties of (2,4,4-trimethylcyclohex-2-en-1-yl) acetate?
(2,4,4-trimethylcyclohex-2-en-1-yl) acetate has a molecular weight of 182.26 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,4-trimethylcyclohex-2-en-1-yl) acetate is sourced from PubChem (CID 10607507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).