(3-ethenyl-5,5-dimethylcyclohex-2-en-1-yl) acetate

C12H18O2 — CID 15385535

IUPAC(3-ethenyl-5,5-dimethylcyclohex-2-en-1-yl) acetate
SMILESC=CC1=CC(OC(C)=O)CC(C)(C)C1
InChIInChI=1S/C12H18O2/c1-5-10-6-11(14-9(2)13)8-12(3,4)7-10/h5-6,11H,1,7-8H2,2-4H3
InChIKeyCAZAZWPCVYKGGZ-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.85
Rot. Bonds2

About (3-ethenyl-5,5-dimethylcyclohex-2-en-1-yl) acetate

(3-ethenyl-5,5-dimethylcyclohex-2-en-1-yl) acetate (PubChem CID 15385535) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (3-ethenyl-5,5-dimethylcyclohex-2-en-1-yl) acetate.

Molecular Properties

Compound Name(3-ethenyl-5,5-dimethylcyclohex-2-en-1-yl) acetate
PubChem CID15385535
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(3-ethenyl-5,5-dimethylcyclohex-2-en-1-yl) acetate
SMILESC=CC1=CC(OC(C)=O)CC(C)(C)C1
InChIInChI=1S/C12H18O2/c1-5-10-6-11(14-9(2)13)8-12(3,4)7-10/h5-6,11H,1,7-8H2,2-4H3
InChIKeyCAZAZWPCVYKGGZ-UHFFFAOYSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Retinol, acetate
CID 638034
Carvyl acetate
CID 7335
Carvyl propionate, (+-)-
CID 7336
alpha-Isomethylionyl acetate
CID 6437467
2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, 1-acetate, (1R,5R)-rel-
CID 102024
Zuretinol Acetate
CID 10245972
beta-Ionyl acetate
CID 90720
Carvyl acetate, (1S,5R)-
CID 81505
beta-Ionyl acetate, (E)-
CID 5797328
Carvyl acetate, (1S,5S)-
CID 81544
3-Buten-2-ol, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, 2-acetate
CID 103607
Retinol, 15-acetate, 13-cis-
CID 10359171

Frequently Asked Questions

What is the IUPAC name of (3-ethenyl-5,5-dimethylcyclohex-2-en-1-yl) acetate?
The IUPAC name of (3-ethenyl-5,5-dimethylcyclohex-2-en-1-yl) acetate (CID 15385535) is (3-ethenyl-5,5-dimethylcyclohex-2-en-1-yl) acetate.
What is the SMILES notation for (3-ethenyl-5,5-dimethylcyclohex-2-en-1-yl) acetate?
The canonical SMILES for (3-ethenyl-5,5-dimethylcyclohex-2-en-1-yl) acetate is C=CC1=CC(OC(C)=O)CC(C)(C)C1.
What is the InChIKey of (3-ethenyl-5,5-dimethylcyclohex-2-en-1-yl) acetate?
The InChIKey is CAZAZWPCVYKGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-5-10-6-11(14-9(2)13)8-12(3,4)7-10/h5-6,11H,1,7-8H2,2-4H3.
What are the key properties of (3-ethenyl-5,5-dimethylcyclohex-2-en-1-yl) acetate?
(3-ethenyl-5,5-dimethylcyclohex-2-en-1-yl) acetate has a molecular weight of 194.27 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethenyl-5,5-dimethylcyclohex-2-en-1-yl) acetate is sourced from PubChem (CID 15385535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).