4-(4-methylphenyl)-3-prop-2-enyl-2H-furan-5-one

C14H14O2 — CID 102085861

IUPAC4-(4-methylphenyl)-3-prop-2-enyl-2H-furan-5-one
SMILESC=CCC1=C(c2ccc(C)cc2)C(=O)OC1
InChIInChI=1S/C14H14O2/c1-3-4-12-9-16-14(15)13(12)11-7-5-10(2)6-8-11/h3,5-8H,1,4,9H2,2H3
InChIKeyCQURKGULWBYXNP-UHFFFAOYSA-N
MW214.26 g/mol
LogP2.88
Rot. Bonds3

About 4-(4-methylphenyl)-3-prop-2-enyl-2H-furan-5-one

4-(4-methylphenyl)-3-prop-2-enyl-2H-furan-5-one (PubChem CID 102085861) has the molecular formula C14H14O2 and a molecular weight of 214.26 g/mol. Its IUPAC name is 4-(4-methylphenyl)-3-prop-2-enyl-2H-furan-5-one.

Molecular Properties

Compound Name4-(4-methylphenyl)-3-prop-2-enyl-2H-furan-5-one
PubChem CID102085861
Molecular FormulaC14H14O2
Molecular Weight214.26 g/mol
Exact Mass214.10
IUPAC Name4-(4-methylphenyl)-3-prop-2-enyl-2H-furan-5-one
SMILESC=CCC1=C(c2ccc(C)cc2)C(=O)OC1
InChIInChI=1S/C14H14O2/c1-3-4-12-9-16-14(15)13(12)11-7-5-10(2)6-8-11/h3,5-8H,1,4,9H2,2H3
InChIKeyCQURKGULWBYXNP-UHFFFAOYSA-N
XLogP2.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.88
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 4-(4-methylphenyl)-3-prop-2-enyl-2H-furan-5-one?
The IUPAC name of 4-(4-methylphenyl)-3-prop-2-enyl-2H-furan-5-one (CID 102085861) is 4-(4-methylphenyl)-3-prop-2-enyl-2H-furan-5-one.
What is the SMILES notation for 4-(4-methylphenyl)-3-prop-2-enyl-2H-furan-5-one?
The canonical SMILES for 4-(4-methylphenyl)-3-prop-2-enyl-2H-furan-5-one is C=CCC1=C(c2ccc(C)cc2)C(=O)OC1.
What is the InChIKey of 4-(4-methylphenyl)-3-prop-2-enyl-2H-furan-5-one?
The InChIKey is CQURKGULWBYXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2/c1-3-4-12-9-16-14(15)13(12)11-7-5-10(2)6-8-11/h3,5-8H,1,4,9H2,2H3.
What are the key properties of 4-(4-methylphenyl)-3-prop-2-enyl-2H-furan-5-one?
4-(4-methylphenyl)-3-prop-2-enyl-2H-furan-5-one has a molecular weight of 214.26 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-3-prop-2-enyl-2H-furan-5-one is sourced from PubChem (CID 102085861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).