(3E)-3-[(4-methylphenyl)methylidene]oxolan-2-one

C12H12O2 — CID 6071028

IUPAC(3E)-3-[(4-methylphenyl)methylidene]oxolan-2-one
SMILESCc1ccc(/C=C2\CCOC2=O)cc1
InChIInChI=1S/C12H12O2/c1-9-2-4-10(5-3-9)8-11-6-7-14-12(11)13/h2-5,8H,6-7H2,1H3/b11-8+
InChIKeyDZQULPJCBCHNSJ-DHZHZOJOSA-N
MW188.23 g/mol
LogP2.33
Rot. Bonds1

About (3E)-3-[(4-methylphenyl)methylidene]oxolan-2-one

(3E)-3-[(4-methylphenyl)methylidene]oxolan-2-one (PubChem CID 6071028) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is (3E)-3-[(4-methylphenyl)methylidene]oxolan-2-one.

Molecular Properties

Compound Name(3E)-3-[(4-methylphenyl)methylidene]oxolan-2-one
PubChem CID6071028
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name(3E)-3-[(4-methylphenyl)methylidene]oxolan-2-one
SMILESCc1ccc(/C=C2\CCOC2=O)cc1
InChIInChI=1S/C12H12O2/c1-9-2-4-10(5-3-9)8-11-6-7-14-12(11)13/h2-5,8H,6-7H2,1H3/b11-8+
InChIKeyDZQULPJCBCHNSJ-DHZHZOJOSA-N
XLogP2.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3E)-3-[(4-methylphenyl)methylidene]oxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3E)-3-[(4-fluorophenyl)methylidene]oxolan-2-one
CID 101127578
(6E)-2,6-bis[(4-methylphenyl)methylidene]cyclohexan-1-one
CID 6991055
(3E)-3-[[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]methylidene]oxolan-2-one
CID 141034547
(3E)-3-[(2,6-dichlorophenyl)methylidene]oxolan-2-one
CID 171376642
N-[2-[(2-oxooxolan-3-ylidene)methyl]phenyl]methanesulfonamide
CID 139627463
(3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]oxan-2-one
CID 138756338
N-acetyl-N-[2-[(Z)-(2-oxooxolan-3-ylidene)methyl]phenyl]acetamide
CID 92526307
(2E)-2-[(4-methylphenyl)methylidene]-3H-inden-1-one
CID 7064605
methyl 2-[(Z)-(2-oxooxolan-3-ylidene)methyl]benzoate
CID 11481668
(7E)-7-[(4-methylphenyl)methylidene]-[1,3]dioxolo[4,5-g]chromen-8-one
CID 60602433
(2E)-4-hydroxy-2-[(4-methylphenyl)methylidene]-3H-inden-1-one
CID 17476606
(4E)-3-methyl-4-[(4-methylphenyl)methylidene]-1,2-oxazol-5-one
CID 718659

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4-methylphenyl)methylidene]oxolan-2-one?
The IUPAC name of (3E)-3-[(4-methylphenyl)methylidene]oxolan-2-one (CID 6071028) is (3E)-3-[(4-methylphenyl)methylidene]oxolan-2-one.
What is the SMILES notation for (3E)-3-[(4-methylphenyl)methylidene]oxolan-2-one?
The canonical SMILES for (3E)-3-[(4-methylphenyl)methylidene]oxolan-2-one is Cc1ccc(/C=C2\CCOC2=O)cc1.
What is the InChIKey of (3E)-3-[(4-methylphenyl)methylidene]oxolan-2-one?
The InChIKey is DZQULPJCBCHNSJ-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H12O2/c1-9-2-4-10(5-3-9)8-11-6-7-14-12(11)13/h2-5,8H,6-7H2,1H3/b11-8+.
What are the key properties of (3E)-3-[(4-methylphenyl)methylidene]oxolan-2-one?
(3E)-3-[(4-methylphenyl)methylidene]oxolan-2-one has a molecular weight of 188.23 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-methylphenyl)methylidene]oxolan-2-one is sourced from PubChem (CID 6071028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).