(2-acetyloxy-2-cyclohex-3-en-1-ylethyl) acetate

C12H18O4 — CID 91999683

IUPAC(2-acetyloxy-2-cyclohex-3-en-1-ylethyl) acetate
SMILESCC(=O)OCC(OC(C)=O)C1CC=CCC1
InChIInChI=1S/C12H18O4/c1-9(13)15-8-12(16-10(2)14)11-6-4-3-5-7-11/h3-4,11-12H,5-8H2,1-2H3
InChIKeyOUHLGQAMKBTIJZ-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.84
Rot. Bonds4

About (2-acetyloxy-2-cyclohex-3-en-1-ylethyl) acetate

(2-acetyloxy-2-cyclohex-3-en-1-ylethyl) acetate (PubChem CID 91999683) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (2-acetyloxy-2-cyclohex-3-en-1-ylethyl) acetate.

Molecular Properties

Compound Name(2-acetyloxy-2-cyclohex-3-en-1-ylethyl) acetate
PubChem CID91999683
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(2-acetyloxy-2-cyclohex-3-en-1-ylethyl) acetate
SMILESCC(=O)OCC(OC(C)=O)C1CC=CCC1
InChIInChI=1S/C12H18O4/c1-9(13)15-8-12(16-10(2)14)11-6-4-3-5-7-11/h3-4,11-12H,5-8H2,1-2H3
InChIKeyOUHLGQAMKBTIJZ-UHFFFAOYSA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Ethanedioic acid, 1-(3,7-dimethyl-6-octen-1-yl) 2-ethyl ester
CID 108515
Siglure
CID 164964
Isopropyl cyclohexane-3-ene carboxylate
CID 15930975
(4E,8Z)-12-methyloxacyclotetradeca-4,8-dien-2-one
CID 68479074
3-Cyclohexene-1-methanol, 6-methyl-, acetate
CID 144399
Cyclohexen-4-methanol, acetate
CID 526662
3-Cyclohexene-1-methanol, alpha,4-dimethyl-, 1-acetate
CID 524261
cis-1,2-Diacetoxymethylcyclohex-4-ene
CID 11085488
(4-Methylcyclohex-3-en-1-yl)methyl acetate
CID 13953098
1-Methylpropyl trans-6-methyl-3-cyclohexene-1-carboxylate
CID 68112639
(4E,9Z)-13-methyloxacyclopentadeca-4,9-dien-2-one
CID 68473642
Cyclohexen-1-ol, 2-methyl-5-(1-methylethyl)-, 1-acetate
CID 102608

Frequently Asked Questions

What is the IUPAC name of (2-acetyloxy-2-cyclohex-3-en-1-ylethyl) acetate?
The IUPAC name of (2-acetyloxy-2-cyclohex-3-en-1-ylethyl) acetate (CID 91999683) is (2-acetyloxy-2-cyclohex-3-en-1-ylethyl) acetate.
What is the SMILES notation for (2-acetyloxy-2-cyclohex-3-en-1-ylethyl) acetate?
The canonical SMILES for (2-acetyloxy-2-cyclohex-3-en-1-ylethyl) acetate is CC(=O)OCC(OC(C)=O)C1CC=CCC1.
What is the InChIKey of (2-acetyloxy-2-cyclohex-3-en-1-ylethyl) acetate?
The InChIKey is OUHLGQAMKBTIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-9(13)15-8-12(16-10(2)14)11-6-4-3-5-7-11/h3-4,11-12H,5-8H2,1-2H3.
What are the key properties of (2-acetyloxy-2-cyclohex-3-en-1-ylethyl) acetate?
(2-acetyloxy-2-cyclohex-3-en-1-ylethyl) acetate has a molecular weight of 226.27 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-2-cyclohex-3-en-1-ylethyl) acetate is sourced from PubChem (CID 91999683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).