2-(3,3-dimethyl-2H-furan-5-yl)-6-methylidenecyclohex-2-en-1-one

C13H16O2 — CID 68979794

IUPAC2-(3,3-dimethyl-2H-furan-5-yl)-6-methylidenecyclohex-2-en-1-one
SMILESC=C1CCC=C(C2=CC(C)(C)CO2)C1=O
InChIInChI=1S/C13H16O2/c1-9-5-4-6-10(12(9)14)11-7-13(2,3)8-15-11/h6-7H,1,4-5,8H2,2-3H3
InChIKeyUKPZVUANLCCHHG-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.77
Rot. Bonds1

About 2-(3,3-dimethyl-2H-furan-5-yl)-6-methylidenecyclohex-2-en-1-one

2-(3,3-dimethyl-2H-furan-5-yl)-6-methylidenecyclohex-2-en-1-one (PubChem CID 68979794) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 2-(3,3-dimethyl-2H-furan-5-yl)-6-methylidenecyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(3,3-dimethyl-2H-furan-5-yl)-6-methylidenecyclohex-2-en-1-one
PubChem CID68979794
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name2-(3,3-dimethyl-2H-furan-5-yl)-6-methylidenecyclohex-2-en-1-one
SMILESC=C1CCC=C(C2=CC(C)(C)CO2)C1=O
InChIInChI=1S/C13H16O2/c1-9-5-4-6-10(12(9)14)11-7-13(2,3)8-15-11/h6-7H,1,4-5,8H2,2-3H3
InChIKeyUKPZVUANLCCHHG-UHFFFAOYSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-2H-furan-5-yl)-6-methylidenecyclohex-2-en-1-one?
The IUPAC name of 2-(3,3-dimethyl-2H-furan-5-yl)-6-methylidenecyclohex-2-en-1-one (CID 68979794) is 2-(3,3-dimethyl-2H-furan-5-yl)-6-methylidenecyclohex-2-en-1-one.
What is the SMILES notation for 2-(3,3-dimethyl-2H-furan-5-yl)-6-methylidenecyclohex-2-en-1-one?
The canonical SMILES for 2-(3,3-dimethyl-2H-furan-5-yl)-6-methylidenecyclohex-2-en-1-one is C=C1CCC=C(C2=CC(C)(C)CO2)C1=O.
What is the InChIKey of 2-(3,3-dimethyl-2H-furan-5-yl)-6-methylidenecyclohex-2-en-1-one?
The InChIKey is UKPZVUANLCCHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-9-5-4-6-10(12(9)14)11-7-13(2,3)8-15-11/h6-7H,1,4-5,8H2,2-3H3.
What are the key properties of 2-(3,3-dimethyl-2H-furan-5-yl)-6-methylidenecyclohex-2-en-1-one?
2-(3,3-dimethyl-2H-furan-5-yl)-6-methylidenecyclohex-2-en-1-one has a molecular weight of 204.27 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-2H-furan-5-yl)-6-methylidenecyclohex-2-en-1-one is sourced from PubChem (CID 68979794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).