benzylidene-[(E)-1-hydroxy-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxidanium

C12H13O5+ — CID 134894825

IUPACbenzylidene-[(E)-1-hydroxy-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxidanium
SMILESCOC(=O)C(/[O+]=C/c1ccccc1)=C(/O)OC
InChIInChI=1S/C12H12O5/c1-15-11(13)10(12(14)16-2)17-8-9-6-4-3-5-7-9/h3-8H,1-2H3/p+1
InChIKeyQHPFCHRWABSGFL-UHFFFAOYSA-O
MW237.23 g/mol
LogP1.58
Rot. Bonds4

About benzylidene-[(E)-1-hydroxy-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxidanium

benzylidene-[(E)-1-hydroxy-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxidanium (PubChem CID 134894825) has the molecular formula C12H13O5+ and a molecular weight of 237.23 g/mol. Its IUPAC name is benzylidene-[(E)-1-hydroxy-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxidanium.

Molecular Properties

Compound Namebenzylidene-[(E)-1-hydroxy-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxidanium
PubChem CID134894825
Molecular FormulaC12H13O5+
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Namebenzylidene-[(E)-1-hydroxy-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxidanium
SMILESCOC(=O)C(/[O+]=C/c1ccccc1)=C(/O)OC
InChIInChI=1S/C12H12O5/c1-15-11(13)10(12(14)16-2)17-8-9-6-4-3-5-7-9/h3-8H,1-2H3/p+1
InChIKeyQHPFCHRWABSGFL-UHFFFAOYSA-O
XLogP1.58
TPSA67.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-3-phenylprop-2-enoic acid
CID 7021154
methyl 2-benzylidene-3-oxopentanoate
CID 71420847
2-benzylidene-3-methoxycarbonyl-4-phenylbut-3-enoic acid
CID 4736767
methyl (Z)-2-benzoyl-3-methoxyprop-2-enoate
CID 59834383
CID 159805914
CID 159805914
europium;tris(2-methoxy-3-phenylprop-2-enoic acid)
CID 169448208
dimethyl 2-benzylidenebutanedioate
CID 4688794
methyl (E,2E)-2-benzylidene-4-phenylbut-3-enoate
CID 23634618
methyl (Z)-3-phenyl-2-(sulfanylmethyl)prop-2-enoate
CID 42598055
methyl (Z)-2-(benzylideneamino)-3-(dimethylamino)prop-2-enoate
CID 12681085
methyl (E)-2-methylidene-6-phenylhex-5-enoate
CID 58412278
methyl 2-methoxy-4-oxo-6-phenylhexa-2,5-dienoate
CID 90880390

Frequently Asked Questions

What is the IUPAC name of benzylidene-[(E)-1-hydroxy-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxidanium?
The IUPAC name of benzylidene-[(E)-1-hydroxy-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxidanium (CID 134894825) is benzylidene-[(E)-1-hydroxy-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxidanium.
What is the SMILES notation for benzylidene-[(E)-1-hydroxy-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxidanium?
The canonical SMILES for benzylidene-[(E)-1-hydroxy-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxidanium is COC(=O)C(/[O+]=C/c1ccccc1)=C(/O)OC.
What is the InChIKey of benzylidene-[(E)-1-hydroxy-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxidanium?
The InChIKey is QHPFCHRWABSGFL-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H12O5/c1-15-11(13)10(12(14)16-2)17-8-9-6-4-3-5-7-9/h3-8H,1-2H3/p+1.
What are the key properties of benzylidene-[(E)-1-hydroxy-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxidanium?
benzylidene-[(E)-1-hydroxy-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxidanium has a molecular weight of 237.23 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzylidene-[(E)-1-hydroxy-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxidanium is sourced from PubChem (CID 134894825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).