(3-tert-butylcyclohexen-1-yl) acetate

C12H20O2 — CID 12692083

IUPAC(3-tert-butylcyclohexen-1-yl) acetate
SMILESCC(=O)OC1=CC(C(C)(C)C)CCC1
InChIInChI=1S/C12H20O2/c1-9(13)14-11-7-5-6-10(8-11)12(2,3)4/h8,10H,5-7H2,1-4H3
InChIKeyQTSALFUHESELBO-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.28
Rot. Bonds1

About (3-tert-butylcyclohexen-1-yl) acetate

(3-tert-butylcyclohexen-1-yl) acetate (PubChem CID 12692083) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (3-tert-butylcyclohexen-1-yl) acetate.

Molecular Properties

Compound Name(3-tert-butylcyclohexen-1-yl) acetate
PubChem CID12692083
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(3-tert-butylcyclohexen-1-yl) acetate
SMILESCC(=O)OC1=CC(C(C)(C)C)CCC1
InChIInChI=1S/C12H20O2/c1-9(13)14-11-7-5-6-10(8-11)12(2,3)4/h8,10H,5-7H2,1-4H3
InChIKeyQTSALFUHESELBO-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-tert-butylcyclohexen-1-yl) acetate?
The IUPAC name of (3-tert-butylcyclohexen-1-yl) acetate (CID 12692083) is (3-tert-butylcyclohexen-1-yl) acetate.
What is the SMILES notation for (3-tert-butylcyclohexen-1-yl) acetate?
The canonical SMILES for (3-tert-butylcyclohexen-1-yl) acetate is CC(=O)OC1=CC(C(C)(C)C)CCC1.
What is the InChIKey of (3-tert-butylcyclohexen-1-yl) acetate?
The InChIKey is QTSALFUHESELBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-9(13)14-11-7-5-6-10(8-11)12(2,3)4/h8,10H,5-7H2,1-4H3.
What are the key properties of (3-tert-butylcyclohexen-1-yl) acetate?
(3-tert-butylcyclohexen-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-tert-butylcyclohexen-1-yl) acetate is sourced from PubChem (CID 12692083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).