2-methoxycyclohex-3-en-1-one

C7H10O2 — CID 22676884

IUPAC2-methoxycyclohex-3-en-1-one
SMILESCOC1C=CCCC1=O
InChIInChI=1S/C7H10O2/c1-9-7-5-3-2-4-6(7)8/h3,5,7H,2,4H2,1H3
InChIKeyCRTOPFLCRIOLFE-UHFFFAOYSA-N
MW126.15 g/mol
LogP0.92
Rot. Bonds1

About 2-methoxycyclohex-3-en-1-one

2-methoxycyclohex-3-en-1-one (PubChem CID 22676884) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is 2-methoxycyclohex-3-en-1-one.

Molecular Properties

Compound Name2-methoxycyclohex-3-en-1-one
PubChem CID22676884
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Name2-methoxycyclohex-3-en-1-one
SMILESCOC1C=CCCC1=O
InChIInChI=1S/C7H10O2/c1-9-7-5-3-2-4-6(7)8/h3,5,7H,2,4H2,1H3
InChIKeyCRTOPFLCRIOLFE-UHFFFAOYSA-N
XLogP0.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxycyclohex-3-en-1-one?
The IUPAC name of 2-methoxycyclohex-3-en-1-one (CID 22676884) is 2-methoxycyclohex-3-en-1-one.
What is the SMILES notation for 2-methoxycyclohex-3-en-1-one?
The canonical SMILES for 2-methoxycyclohex-3-en-1-one is COC1C=CCCC1=O.
What is the InChIKey of 2-methoxycyclohex-3-en-1-one?
The InChIKey is CRTOPFLCRIOLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2/c1-9-7-5-3-2-4-6(7)8/h3,5,7H,2,4H2,1H3.
What are the key properties of 2-methoxycyclohex-3-en-1-one?
2-methoxycyclohex-3-en-1-one has a molecular weight of 126.15 g/mol, XLogP of 0.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycyclohex-3-en-1-one is sourced from PubChem (CID 22676884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).