(3E)-3-benzylidene-5-(2-methylprop-1-enyl)oxolan-2-one

C15H16O2 — CID 139255404

IUPAC(3E)-3-benzylidene-5-(2-methylprop-1-enyl)oxolan-2-one
SMILESCC(C)=CC1C/C(=C\c2ccccc2)C(=O)O1
InChIInChI=1S/C15H16O2/c1-11(2)8-14-10-13(15(16)17-14)9-12-6-4-3-5-7-12/h3-9,14H,10H2,1-2H3/b13-9+
InChIKeyGURUAKZANDNSDB-UKTHLTGXSA-N
MW228.29 g/mol
LogP3.35
Rot. Bonds2

About (3E)-3-benzylidene-5-(2-methylprop-1-enyl)oxolan-2-one

(3E)-3-benzylidene-5-(2-methylprop-1-enyl)oxolan-2-one (PubChem CID 139255404) has the molecular formula C15H16O2 and a molecular weight of 228.29 g/mol. Its IUPAC name is (3E)-3-benzylidene-5-(2-methylprop-1-enyl)oxolan-2-one.

Molecular Properties

Compound Name(3E)-3-benzylidene-5-(2-methylprop-1-enyl)oxolan-2-one
PubChem CID139255404
Molecular FormulaC15H16O2
Molecular Weight228.29 g/mol
Exact Mass228.12
IUPAC Name(3E)-3-benzylidene-5-(2-methylprop-1-enyl)oxolan-2-one
SMILESCC(C)=CC1C/C(=C\c2ccccc2)C(=O)O1
InChIInChI=1S/C15H16O2/c1-11(2)8-14-10-13(15(16)17-14)9-12-6-4-3-5-7-12/h3-9,14H,10H2,1-2H3/b13-9+
InChIKeyGURUAKZANDNSDB-UKTHLTGXSA-N
XLogP3.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-acetyl-4-benzylideneoxolan-2-one
CID 57289748
(1S,3E,5R)-3-benzylidene-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 139204729
(3E)-3-[(4-fluorophenyl)methylidene]-5-phenyloxolan-2-one
CID 10869267
(3E,7E)-3,7-dibenzylidenebicyclo[3.3.1]nonane-2,6-dione
CID 15315265
(2E,3R,5Z)-2,5-dibenzylidene-3-methylcyclopentan-1-one
CID 92523827
(3Z)-4-benzylidene-3-[ethoxy(hydroxy)methylidene]-6-methyloxan-2-one
CID 138756373
(3Z,5Z)-1-acetyl-3,5-dibenzylidenepiperidin-4-one
CID 92525029
1-[(3E,4E)-1-acetyl-3,4-dibenzylidenecyclopentyl]ethanone
CID 71770734
tert-butyl N-[1-[(4E)-4-benzylidene-5-oxooxolan-2-yl]-2-phenylethyl]carbamate
CID 169488047
2-benzylidenecyclobutan-1-one
CID 73042587
(3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]oxan-2-one
CID 138756338
(4S,6R)-4-hydroxy-6-[(E)-2-phenylethenyl]oxan-2-one
CID 10465961

Frequently Asked Questions

What is the IUPAC name of (3E)-3-benzylidene-5-(2-methylprop-1-enyl)oxolan-2-one?
The IUPAC name of (3E)-3-benzylidene-5-(2-methylprop-1-enyl)oxolan-2-one (CID 139255404) is (3E)-3-benzylidene-5-(2-methylprop-1-enyl)oxolan-2-one.
What is the SMILES notation for (3E)-3-benzylidene-5-(2-methylprop-1-enyl)oxolan-2-one?
The canonical SMILES for (3E)-3-benzylidene-5-(2-methylprop-1-enyl)oxolan-2-one is CC(C)=CC1C/C(=C\c2ccccc2)C(=O)O1.
What is the InChIKey of (3E)-3-benzylidene-5-(2-methylprop-1-enyl)oxolan-2-one?
The InChIKey is GURUAKZANDNSDB-UKTHLTGXSA-N. The full InChI is InChI=1S/C15H16O2/c1-11(2)8-14-10-13(15(16)17-14)9-12-6-4-3-5-7-12/h3-9,14H,10H2,1-2H3/b13-9+.
What are the key properties of (3E)-3-benzylidene-5-(2-methylprop-1-enyl)oxolan-2-one?
(3E)-3-benzylidene-5-(2-methylprop-1-enyl)oxolan-2-one has a molecular weight of 228.29 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-benzylidene-5-(2-methylprop-1-enyl)oxolan-2-one is sourced from PubChem (CID 139255404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).