3-methoxy-5-(oxan-4-ylmethylidene)-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one

C21H26O3 — CID 76799649

IUPAC3-methoxy-5-(oxan-4-ylmethylidene)-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one
SMILESCOC1=C(c2c(C)cc(C)cc2C)C(=O)C(=CC2CCOCC2)C1
InChIInChI=1S/C21H26O3/c1-13-9-14(2)19(15(3)10-13)20-18(23-4)12-17(21(20)22)11-16-5-7-24-8-6-16/h9-11,16H,5-8,12H2,1-4H3
InChIKeyRYPBJEZZKQGQET-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.30
Rot. Bonds3

About 3-methoxy-5-(oxan-4-ylmethylidene)-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one

3-methoxy-5-(oxan-4-ylmethylidene)-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one (PubChem CID 76799649) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 3-methoxy-5-(oxan-4-ylmethylidene)-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-methoxy-5-(oxan-4-ylmethylidene)-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one
PubChem CID76799649
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name3-methoxy-5-(oxan-4-ylmethylidene)-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one
SMILESCOC1=C(c2c(C)cc(C)cc2C)C(=O)C(=CC2CCOCC2)C1
InChIInChI=1S/C21H26O3/c1-13-9-14(2)19(15(3)10-13)20-18(23-4)12-17(21(20)22)11-16-5-7-24-8-6-16/h9-11,16H,5-8,12H2,1-4H3
InChIKeyRYPBJEZZKQGQET-UHFFFAOYSA-N
XLogP4.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.30
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)-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one?
The IUPAC name of 3-methoxy-5-(oxan-4-ylmethylidene)-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one (CID 76799649) is 3-methoxy-5-(oxan-4-ylmethylidene)-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one.
What is the SMILES notation for 3-methoxy-5-(oxan-4-ylmethylidene)-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one?
The canonical SMILES for 3-methoxy-5-(oxan-4-ylmethylidene)-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one is COC1=C(c2c(C)cc(C)cc2C)C(=O)C(=CC2CCOCC2)C1.
What is the InChIKey of 3-methoxy-5-(oxan-4-ylmethylidene)-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one?
The InChIKey is RYPBJEZZKQGQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-13-9-14(2)19(15(3)10-13)20-18(23-4)12-17(21(20)22)11-16-5-7-24-8-6-16/h9-11,16H,5-8,12H2,1-4H3.
What are the key properties of 3-methoxy-5-(oxan-4-ylmethylidene)-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one?
3-methoxy-5-(oxan-4-ylmethylidene)-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one has a molecular weight of 326.44 g/mol, XLogP of 4.30, 3 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)-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one is sourced from PubChem (CID 76799649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).