dimethyl (Z)-2-(4-formylphenoxy)but-2-enedioate

C13H12O6 — CID 102174096

IUPACdimethyl (Z)-2-(4-formylphenoxy)but-2-enedioate
SMILESCOC(=O)/C=C(\Oc1ccc(C=O)cc1)C(=O)OC
InChIInChI=1S/C13H12O6/c1-17-12(15)7-11(13(16)18-2)19-10-5-3-9(8-14)4-6-10/h3-8H,1-2H3/b11-7-
InChIKeyLJVRTKBPVVWECP-XFFZJAGNSA-N
MW264.23 g/mol
LogP1.11
Rot. Bonds5

About dimethyl (Z)-2-(4-formylphenoxy)but-2-enedioate

dimethyl (Z)-2-(4-formylphenoxy)but-2-enedioate (PubChem CID 102174096) has the molecular formula C13H12O6 and a molecular weight of 264.23 g/mol. Its IUPAC name is dimethyl (Z)-2-(4-formylphenoxy)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-(4-formylphenoxy)but-2-enedioate
PubChem CID102174096
Molecular FormulaC13H12O6
Molecular Weight264.23 g/mol
Exact Mass264.06
IUPAC Namedimethyl (Z)-2-(4-formylphenoxy)but-2-enedioate
SMILESCOC(=O)/C=C(\Oc1ccc(C=O)cc1)C(=O)OC
InChIInChI=1S/C13H12O6/c1-17-12(15)7-11(13(16)18-2)19-10-5-3-9(8-14)4-6-10/h3-8H,1-2H3/b11-7-
InChIKeyLJVRTKBPVVWECP-XFFZJAGNSA-N
XLogP1.11
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.23
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-(4-nitrophenoxy)but-2-enedioate
CID 15225348
dimethyl (E)-2-(2-methylphenoxy)but-2-enedioate
CID 14569248
(4-formylphenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 71945324
(4-formylphenyl) ethaneperoxoate
CID 23111518
methyl (E)-3-(4-formylphenyl)prop-2-enoate
CID 11008713
dimethyl (Z)-2-(1-formylnaphthalen-2-yl)oxybut-2-enedioate
CID 23650328
dimethyl (Z)-2-(2-methoxycarbonylphenoxy)but-2-enedioate
CID 15941611
(4-formylphenyl) 2-(4-formylphenyl)-2-oxoacetate
CID 91308324
4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
CID 46780459
methyl (Z)-2-[4-(trifluoromethyl)phenoxy]but-2-enoate
CID 132597599
dimethyl (Z)-2-[4-bromo-2-[(E)-3-oxoprop-1-enyl]phenoxy]but-2-enedioate
CID 71544791
4-(1,2,2-trifluoroethenoxy)benzaldehyde
CID 22227324

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-(4-formylphenoxy)but-2-enedioate?
The IUPAC name of dimethyl (Z)-2-(4-formylphenoxy)but-2-enedioate (CID 102174096) is dimethyl (Z)-2-(4-formylphenoxy)but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-(4-formylphenoxy)but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-(4-formylphenoxy)but-2-enedioate is COC(=O)/C=C(\Oc1ccc(C=O)cc1)C(=O)OC.
What is the InChIKey of dimethyl (Z)-2-(4-formylphenoxy)but-2-enedioate?
The InChIKey is LJVRTKBPVVWECP-XFFZJAGNSA-N. The full InChI is InChI=1S/C13H12O6/c1-17-12(15)7-11(13(16)18-2)19-10-5-3-9(8-14)4-6-10/h3-8H,1-2H3/b11-7-.
What are the key properties of dimethyl (Z)-2-(4-formylphenoxy)but-2-enedioate?
dimethyl (Z)-2-(4-formylphenoxy)but-2-enedioate has a molecular weight of 264.23 g/mol, XLogP of 1.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-(4-formylphenoxy)but-2-enedioate is sourced from PubChem (CID 102174096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).