2-(1,6,6-trimethylcyclohex-2-en-1-yl)ethyl acetate

C13H22O2 — CID 123721103

IUPAC2-(1,6,6-trimethylcyclohex-2-en-1-yl)ethyl acetate
SMILESCC(=O)OCCC1(C)C=CCCC1(C)C
InChIInChI=1S/C13H22O2/c1-11(14)15-10-9-13(4)8-6-5-7-12(13,2)3/h6,8H,5,7,9-10H2,1-4H3
InChIKeyXLFBLZLAJUEJRJ-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.32
Rot. Bonds3

About 2-(1,6,6-trimethylcyclohex-2-en-1-yl)ethyl acetate

2-(1,6,6-trimethylcyclohex-2-en-1-yl)ethyl acetate (PubChem CID 123721103) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 2-(1,6,6-trimethylcyclohex-2-en-1-yl)ethyl acetate.

Molecular Properties

Compound Name2-(1,6,6-trimethylcyclohex-2-en-1-yl)ethyl acetate
PubChem CID123721103
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name2-(1,6,6-trimethylcyclohex-2-en-1-yl)ethyl acetate
SMILESCC(=O)OCCC1(C)C=CCCC1(C)C
InChIInChI=1S/C13H22O2/c1-11(14)15-10-9-13(4)8-6-5-7-12(13,2)3/h6,8H,5,7,9-10H2,1-4H3
InChIKeyXLFBLZLAJUEJRJ-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.32
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-(1,6,6-trimethylcyclohex-2-en-1-yl)ethyl acetate?
The IUPAC name of 2-(1,6,6-trimethylcyclohex-2-en-1-yl)ethyl acetate (CID 123721103) is 2-(1,6,6-trimethylcyclohex-2-en-1-yl)ethyl acetate.
What is the SMILES notation for 2-(1,6,6-trimethylcyclohex-2-en-1-yl)ethyl acetate?
The canonical SMILES for 2-(1,6,6-trimethylcyclohex-2-en-1-yl)ethyl acetate is CC(=O)OCCC1(C)C=CCCC1(C)C.
What is the InChIKey of 2-(1,6,6-trimethylcyclohex-2-en-1-yl)ethyl acetate?
The InChIKey is XLFBLZLAJUEJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-11(14)15-10-9-13(4)8-6-5-7-12(13,2)3/h6,8H,5,7,9-10H2,1-4H3.
What are the key properties of 2-(1,6,6-trimethylcyclohex-2-en-1-yl)ethyl acetate?
2-(1,6,6-trimethylcyclohex-2-en-1-yl)ethyl acetate has a molecular weight of 210.32 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,6,6-trimethylcyclohex-2-en-1-yl)ethyl acetate is sourced from PubChem (CID 123721103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).