(2-acetylcyclohex-3-en-1-yl) acetate

C10H14O3 — CID 147563231

IUPAC(2-acetylcyclohex-3-en-1-yl) acetate
SMILESCC(=O)OC1CCC=CC1C(C)=O
InChIInChI=1S/C10H14O3/c1-7(11)9-5-3-4-6-10(9)13-8(2)12/h3,5,9-10H,4,6H2,1-2H3
InChIKeyFTAWQDHEBPSREN-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.47
Rot. Bonds2

About (2-acetylcyclohex-3-en-1-yl) acetate

(2-acetylcyclohex-3-en-1-yl) acetate (PubChem CID 147563231) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (2-acetylcyclohex-3-en-1-yl) acetate.

Molecular Properties

Compound Name(2-acetylcyclohex-3-en-1-yl) acetate
PubChem CID147563231
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(2-acetylcyclohex-3-en-1-yl) acetate
SMILESCC(=O)OC1CCC=CC1C(C)=O
InChIInChI=1S/C10H14O3/c1-7(11)9-5-3-4-6-10(9)13-8(2)12/h3,5,9-10H,4,6H2,1-2H3
InChIKeyFTAWQDHEBPSREN-UHFFFAOYSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Isopropyl cyclohexane-3-ene carboxylate
CID 15930975
Ethyl 2-oxocyclohex-3-ene-1-carboxylate
CID 12579005
Ethyl 6-hydroxycyclohex-3-ene-1-carboxylate
CID 556340
Ethyl 4-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 12523924
ethyl (1R)-5-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 134856253
ethyl (1R)-2-oxocyclohex-3-ene-1-carboxylate
CID 134856361
[(1S,6S)-6-acetyl-3-methylcyclohex-3-en-1-yl] acetate
CID 11528517
3-Cyclohexene-1-carboxylic acid, 6-hydroxy-, ethyl ester, trans-(+/-)-
CID 91697559
[(3E)-6-acetyl-3-methyldeca-3,9-dienyl] acetate
CID 12816379
Ethyl 2-cyclopent-2-en-1-yl-3-oxobutanoate
CID 13574597
Ethyl 6-acetyloxycyclohex-3-ene-1-carboxylate
CID 14484447
trans 1-Acetoxy-2-carboethoxycyclohex-4-ene
CID 14484448

Frequently Asked Questions

What is the IUPAC name of (2-acetylcyclohex-3-en-1-yl) acetate?
The IUPAC name of (2-acetylcyclohex-3-en-1-yl) acetate (CID 147563231) is (2-acetylcyclohex-3-en-1-yl) acetate.
What is the SMILES notation for (2-acetylcyclohex-3-en-1-yl) acetate?
The canonical SMILES for (2-acetylcyclohex-3-en-1-yl) acetate is CC(=O)OC1CCC=CC1C(C)=O.
What is the InChIKey of (2-acetylcyclohex-3-en-1-yl) acetate?
The InChIKey is FTAWQDHEBPSREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-7(11)9-5-3-4-6-10(9)13-8(2)12/h3,5,9-10H,4,6H2,1-2H3.
What are the key properties of (2-acetylcyclohex-3-en-1-yl) acetate?
(2-acetylcyclohex-3-en-1-yl) acetate has a molecular weight of 182.22 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetylcyclohex-3-en-1-yl) acetate is sourced from PubChem (CID 147563231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).