(3,3,5,5-tetramethylcyclohexen-1-yl) acetate

C12H20O2 — CID 12692110

IUPAC(3,3,5,5-tetramethylcyclohexen-1-yl) acetate
SMILESCC(=O)OC1=CC(C)(C)CC(C)(C)C1
InChIInChI=1S/C12H20O2/c1-9(13)14-10-6-11(2,3)8-12(4,5)7-10/h6H,7-8H2,1-5H3
InChIKeyBETWYSAPRGARPT-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.28
Rot. Bonds1

About (3,3,5,5-tetramethylcyclohexen-1-yl) acetate

(3,3,5,5-tetramethylcyclohexen-1-yl) acetate (PubChem CID 12692110) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (3,3,5,5-tetramethylcyclohexen-1-yl) acetate.

Molecular Properties

Compound Name(3,3,5,5-tetramethylcyclohexen-1-yl) acetate
PubChem CID12692110
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(3,3,5,5-tetramethylcyclohexen-1-yl) acetate
SMILESCC(=O)OC1=CC(C)(C)CC(C)(C)C1
InChIInChI=1S/C12H20O2/c1-9(13)14-10-6-11(2,3)8-12(4,5)7-10/h6H,7-8H2,1-5H3
InChIKeyBETWYSAPRGARPT-UHFFFAOYSA-N
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3,3,5,5-tetramethylcyclohexen-1-yl) acetate?
The IUPAC name of (3,3,5,5-tetramethylcyclohexen-1-yl) acetate (CID 12692110) is (3,3,5,5-tetramethylcyclohexen-1-yl) acetate.
What is the SMILES notation for (3,3,5,5-tetramethylcyclohexen-1-yl) acetate?
The canonical SMILES for (3,3,5,5-tetramethylcyclohexen-1-yl) acetate is CC(=O)OC1=CC(C)(C)CC(C)(C)C1.
What is the InChIKey of (3,3,5,5-tetramethylcyclohexen-1-yl) acetate?
The InChIKey is BETWYSAPRGARPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-9(13)14-10-6-11(2,3)8-12(4,5)7-10/h6H,7-8H2,1-5H3.
What are the key properties of (3,3,5,5-tetramethylcyclohexen-1-yl) acetate?
(3,3,5,5-tetramethylcyclohexen-1-yl) acetate has a molecular weight of 196.29 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,5,5-tetramethylcyclohexen-1-yl) acetate is sourced from PubChem (CID 12692110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).