(3Z)-3-benzylidene-5-methylfuran-2-one

C12H10O2 — CID 121009416

IUPAC(3Z)-3-benzylidene-5-methylfuran-2-one
SMILESCC1=C/C(=C/c2ccccc2)C(=O)O1
InChIInChI=1S/C12H10O2/c1-9-7-11(12(13)14-9)8-10-5-3-2-4-6-10/h2-8H,1H3/b11-8-
InChIKeyYLLGTFFYCYGKSG-FLIBITNWSA-N
MW186.21 g/mol
LogP2.53
Rot. Bonds1

About (3Z)-3-benzylidene-5-methylfuran-2-one

(3Z)-3-benzylidene-5-methylfuran-2-one (PubChem CID 121009416) has the molecular formula C12H10O2 and a molecular weight of 186.21 g/mol. Its IUPAC name is (3Z)-3-benzylidene-5-methylfuran-2-one.

Molecular Properties

Compound Name(3Z)-3-benzylidene-5-methylfuran-2-one
PubChem CID121009416
Molecular FormulaC12H10O2
Molecular Weight186.21 g/mol
Exact Mass186.07
IUPAC Name(3Z)-3-benzylidene-5-methylfuran-2-one
SMILESCC1=C/C(=C/c2ccccc2)C(=O)O1
InChIInChI=1S/C12H10O2/c1-9-7-11(12(13)14-9)8-10-5-3-2-4-6-10/h2-8H,1H3/b11-8-
InChIKeyYLLGTFFYCYGKSG-FLIBITNWSA-N
XLogP2.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-benzylidene-5-methylfuran-2-one?
The IUPAC name of (3Z)-3-benzylidene-5-methylfuran-2-one (CID 121009416) is (3Z)-3-benzylidene-5-methylfuran-2-one.
What is the SMILES notation for (3Z)-3-benzylidene-5-methylfuran-2-one?
The canonical SMILES for (3Z)-3-benzylidene-5-methylfuran-2-one is CC1=C/C(=C/c2ccccc2)C(=O)O1.
What is the InChIKey of (3Z)-3-benzylidene-5-methylfuran-2-one?
The InChIKey is YLLGTFFYCYGKSG-FLIBITNWSA-N. The full InChI is InChI=1S/C12H10O2/c1-9-7-11(12(13)14-9)8-10-5-3-2-4-6-10/h2-8H,1H3/b11-8-.
What are the key properties of (3Z)-3-benzylidene-5-methylfuran-2-one?
(3Z)-3-benzylidene-5-methylfuran-2-one has a molecular weight of 186.21 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-benzylidene-5-methylfuran-2-one is sourced from PubChem (CID 121009416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).