3-methoxy-5-(oxan-4-ylmethylidene)cyclopent-2-en-1-one

C12H16O3 — CID 66926177

IUPAC3-methoxy-5-(oxan-4-ylmethylidene)cyclopent-2-en-1-one
SMILESCOC1=CC(=O)C(=CC2CCOCC2)C1
InChIInChI=1S/C12H16O3/c1-14-11-7-10(12(13)8-11)6-9-2-4-15-5-3-9/h6,8-9H,2-5,7H2,1H3
InChIKeyCIULAOFCWAKUES-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.84
Rot. Bonds2

About 3-methoxy-5-(oxan-4-ylmethylidene)cyclopent-2-en-1-one

3-methoxy-5-(oxan-4-ylmethylidene)cyclopent-2-en-1-one (PubChem CID 66926177) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-methoxy-5-(oxan-4-ylmethylidene)cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-methoxy-5-(oxan-4-ylmethylidene)cyclopent-2-en-1-one
PubChem CID66926177
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name3-methoxy-5-(oxan-4-ylmethylidene)cyclopent-2-en-1-one
SMILESCOC1=CC(=O)C(=CC2CCOCC2)C1
InChIInChI=1S/C12H16O3/c1-14-11-7-10(12(13)8-11)6-9-2-4-15-5-3-9/h6,8-9H,2-5,7H2,1H3
InChIKeyCIULAOFCWAKUES-UHFFFAOYSA-N
XLogP1.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-methoxy-5-(oxan-4-ylmethylidene)cyclopent-2-en-1-one?
The IUPAC name of 3-methoxy-5-(oxan-4-ylmethylidene)cyclopent-2-en-1-one (CID 66926177) is 3-methoxy-5-(oxan-4-ylmethylidene)cyclopent-2-en-1-one.
What is the SMILES notation for 3-methoxy-5-(oxan-4-ylmethylidene)cyclopent-2-en-1-one?
The canonical SMILES for 3-methoxy-5-(oxan-4-ylmethylidene)cyclopent-2-en-1-one is COC1=CC(=O)C(=CC2CCOCC2)C1.
What is the InChIKey of 3-methoxy-5-(oxan-4-ylmethylidene)cyclopent-2-en-1-one?
The InChIKey is CIULAOFCWAKUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-14-11-7-10(12(13)8-11)6-9-2-4-15-5-3-9/h6,8-9H,2-5,7H2,1H3.
What are the key properties of 3-methoxy-5-(oxan-4-ylmethylidene)cyclopent-2-en-1-one?
3-methoxy-5-(oxan-4-ylmethylidene)cyclopent-2-en-1-one has a molecular weight of 208.26 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-(oxan-4-ylmethylidene)cyclopent-2-en-1-one is sourced from PubChem (CID 66926177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).