methyl 2-[(E)-but-2-enoyl]benzoate;vanadium

C12H11O3V- — CID 154678297

IUPACmethyl 2-[(E)-but-2-enoyl]benzoate;vanadium
SMILES[CH2-]/C=C/C(=O)c1ccccc1C(=O)OC.[V]
InChIInChI=1S/C12H11O3.V/c1-3-6-11(13)9-7-4-5-8-10(9)12(14)15-2;/h3-8H,1H2,2H3;/q-1;/b6-3+;
InChIKeyWANSZDZTIRQCTQ-ZIKNSQGESA-N
MW254.16 g/mol
LogP2.04
Rot. Bonds3

About methyl 2-[(E)-but-2-enoyl]benzoate;vanadium

methyl 2-[(E)-but-2-enoyl]benzoate;vanadium (PubChem CID 154678297) has the molecular formula C12H11O3V- and a molecular weight of 254.16 g/mol. Its IUPAC name is methyl 2-[(E)-but-2-enoyl]benzoate;vanadium.

Molecular Properties

Compound Namemethyl 2-[(E)-but-2-enoyl]benzoate;vanadium
PubChem CID154678297
Molecular FormulaC12H11O3V-
Molecular Weight254.16 g/mol
Exact Mass254.02
IUPAC Namemethyl 2-[(E)-but-2-enoyl]benzoate;vanadium
SMILES[CH2-]/C=C/C(=O)c1ccccc1C(=O)OC.[V]
InChIInChI=1S/C12H11O3.V/c1-3-6-11(13)9-7-4-5-8-10(9)12(14)15-2;/h3-8H,1H2,2H3;/q-1;/b6-3+;
InChIKeyWANSZDZTIRQCTQ-ZIKNSQGESA-N
XLogP2.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.16
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(E)-3-(dimethylamino)prop-2-enoyl]benzoate
CID 58542024
di(113C)methyl benzene-1,2-dicarboxylate
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methyl 2-[(E)-3-phenylprop-2-enoyl]benzoate
CID 10333131
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]benzoate
CID 9026728
dimethyl benzene-1,2-dicarboxylate;methyl (E)-3-phenylprop-2-enoate
CID 19966781
methyl 2-[(Z)-4-methoxy-3,4-dioxobut-1-enyl]benzoate
CID 11708584
lithium;hydride;methyl 2-hydroxybenzoate
CID 173284844
sodium;hydride;methyl 2-hydroxybenzoate
CID 173007756
methyl 2-phosphanylbenzoate
CID 156736008
methyl 2-(2,2-dibromo-1-methoxyethenyl)benzoate
CID 134891801
dimethyl benzene-1,2-dicarboxylate;propane-1,2,3-triol
CID 66751343

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-but-2-enoyl]benzoate;vanadium?
The IUPAC name of methyl 2-[(E)-but-2-enoyl]benzoate;vanadium (CID 154678297) is methyl 2-[(E)-but-2-enoyl]benzoate;vanadium.
What is the SMILES notation for methyl 2-[(E)-but-2-enoyl]benzoate;vanadium?
The canonical SMILES for methyl 2-[(E)-but-2-enoyl]benzoate;vanadium is [CH2-]/C=C/C(=O)c1ccccc1C(=O)OC.[V].
What is the InChIKey of methyl 2-[(E)-but-2-enoyl]benzoate;vanadium?
The InChIKey is WANSZDZTIRQCTQ-ZIKNSQGESA-N. The full InChI is InChI=1S/C12H11O3.V/c1-3-6-11(13)9-7-4-5-8-10(9)12(14)15-2;/h3-8H,1H2,2H3;/q-1;/b6-3+;.
What are the key properties of methyl 2-[(E)-but-2-enoyl]benzoate;vanadium?
methyl 2-[(E)-but-2-enoyl]benzoate;vanadium has a molecular weight of 254.16 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-but-2-enoyl]benzoate;vanadium is sourced from PubChem (CID 154678297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).