methyl 2-[(Z)-(2-oxooxolan-3-ylidene)methyl]benzoate

C13H12O4 — CID 11481668

IUPACmethyl 2-[(Z)-(2-oxooxolan-3-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccccc1/C=C1/CCOC1=O
InChIInChI=1S/C13H12O4/c1-16-13(15)11-5-3-2-4-9(11)8-10-6-7-17-12(10)14/h2-5,8H,6-7H2,1H3/b10-8-
InChIKeyZNLWYVBXCYKABK-NTMALXAHSA-N
MW232.24 g/mol
LogP1.80
Rot. Bonds2

About methyl 2-[(Z)-(2-oxooxolan-3-ylidene)methyl]benzoate

methyl 2-[(Z)-(2-oxooxolan-3-ylidene)methyl]benzoate (PubChem CID 11481668) has the molecular formula C13H12O4 and a molecular weight of 232.24 g/mol. Its IUPAC name is methyl 2-[(Z)-(2-oxooxolan-3-ylidene)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(Z)-(2-oxooxolan-3-ylidene)methyl]benzoate
PubChem CID11481668
Molecular FormulaC13H12O4
Molecular Weight232.24 g/mol
Exact Mass232.07
IUPAC Namemethyl 2-[(Z)-(2-oxooxolan-3-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccccc1/C=C1/CCOC1=O
InChIInChI=1S/C13H12O4/c1-16-13(15)11-5-3-2-4-9(11)8-10-6-7-17-12(10)14/h2-5,8H,6-7H2,1H3/b10-8-
InChIKeyZNLWYVBXCYKABK-NTMALXAHSA-N
XLogP1.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E)-(2-oxooxolan-3-ylidene)methyl] 2-fluorobenzoate
CID 134102054
methyl 2,3-dihydro-1-benzofuran-4-carboxylate
CID 130045390
N-[2-[(2-oxooxolan-3-ylidene)methyl]phenyl]methanesulfonamide
CID 139627463
1,3-dioxolan-2-one;methyl 2-hydroxybenzoate
CID 158443718
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 4-oxo-2,3-dihydrochromene-8-carboxylate
CID 122362508
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-[(E)-3-oxoprop-1-enyl]benzoate
CID 12656130
(3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]oxan-2-one
CID 138756338
methyl 2-[(E)-(5-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]benzoate
CID 9033623
methyl 2-ethenylbenzoate;prop-2-enoic acid
CID 175189023
methyl 2-[(Z)-2-(2-bromophenyl)ethenyl]benzoate
CID 14690852

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(Z)-(2-oxooxolan-3-ylidene)methyl]benzoate?
The IUPAC name of methyl 2-[(Z)-(2-oxooxolan-3-ylidene)methyl]benzoate (CID 11481668) is methyl 2-[(Z)-(2-oxooxolan-3-ylidene)methyl]benzoate.
What is the SMILES notation for methyl 2-[(Z)-(2-oxooxolan-3-ylidene)methyl]benzoate?
The canonical SMILES for methyl 2-[(Z)-(2-oxooxolan-3-ylidene)methyl]benzoate is COC(=O)c1ccccc1/C=C1/CCOC1=O.
What is the InChIKey of methyl 2-[(Z)-(2-oxooxolan-3-ylidene)methyl]benzoate?
The InChIKey is ZNLWYVBXCYKABK-NTMALXAHSA-N. The full InChI is InChI=1S/C13H12O4/c1-16-13(15)11-5-3-2-4-9(11)8-10-6-7-17-12(10)14/h2-5,8H,6-7H2,1H3/b10-8-.
What are the key properties of methyl 2-[(Z)-(2-oxooxolan-3-ylidene)methyl]benzoate?
methyl 2-[(Z)-(2-oxooxolan-3-ylidene)methyl]benzoate has a molecular weight of 232.24 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(Z)-(2-oxooxolan-3-ylidene)methyl]benzoate is sourced from PubChem (CID 11481668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).