3-Acetoxycyclohexene

C8H12O2 — CID 11116148

IUPACcyclohex-2-en-1-yl acetate
SMILESCC(=O)OC1CCCC=C1
InChIInChI=1S/C8H12O2/c1-7(9)10-8-5-3-2-4-6-8/h3,5,8H,2,4,6H2,1H3
InChIKeyMQNAWGURFBPDMW-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.60
Rot. Bonds2

About 3-Acetoxycyclohexene

3-Acetoxycyclohexene (PubChem CID 11116148) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is cyclohex-2-en-1-yl acetate.

Molecular Properties

Compound Name3-Acetoxycyclohexene
PubChem CID11116148
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Namecyclohex-2-en-1-yl acetate
SMILESCC(=O)OC1CCCC=C1
InChIInChI=1S/C8H12O2/c1-7(9)10-8-5-3-2-4-6-8/h3,5,8H,2,4,6H2,1H3
InChIKeyMQNAWGURFBPDMW-UHFFFAOYSA-N
XLogP1.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity149

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Nonenoic acid gamma-lactone
CID 89559
(+-)-Massoia lactone
CID 39914
Massoia Lactone
CID 642793
2-Heptenyl acetate, (2E)-
CID 5363203
2-Octen-1-yl acetate, (2E)-
CID 5463875
2-Octen-1-yl butyrate, (2E)-
CID 5362591
Oct-2-enyl acetate
CID 102248
2-Nonenyl acetate, (2E)-
CID 6365451
2-Octenyl acetate
CID 12807117
2,7-Octadien-1-ol, acetate
CID 5363376
6-propyl-5,6-dihydro-2H-pyran-2-one
CID 13949543
2-Cyclohexen-1-ol, 5-methylene-6-(1-methylethenyl)-, acetate, (1S-cis)-
CID 208438

Frequently Asked Questions

What is the IUPAC name of 3-Acetoxycyclohexene?
The IUPAC name of 3-Acetoxycyclohexene (CID 11116148) is cyclohex-2-en-1-yl acetate.
What is the SMILES notation for 3-Acetoxycyclohexene?
The canonical SMILES for 3-Acetoxycyclohexene is CC(=O)OC1CCCC=C1.
What is the InChIKey of 3-Acetoxycyclohexene?
The InChIKey is MQNAWGURFBPDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-7(9)10-8-5-3-2-4-6-8/h3,5,8H,2,4,6H2,1H3.
What are the key properties of 3-Acetoxycyclohexene?
3-Acetoxycyclohexene has a molecular weight of 140.18 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-Acetoxycyclohexene is sourced from PubChem (CID 11116148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).