dimethyl (Z)-2-hydroxy-3-(2-methylphenoxy)but-2-enedioate

C13H14O6 — CID 54696165

IUPACdimethyl (Z)-2-hydroxy-3-(2-methylphenoxy)but-2-enedioate
SMILESCOC(=O)/C(O)=C(/Oc1ccccc1C)C(=O)OC
InChIInChI=1S/C13H14O6/c1-8-6-4-5-7-9(8)19-11(13(16)18-3)10(14)12(15)17-2/h4-7,14H,1-3H3/b11-10-
InChIKeyGEDMNGNNLVRBFA-KHPPLWFESA-N
MW266.25 g/mol
LogP1.49
Rot. Bonds4

About dimethyl (Z)-2-hydroxy-3-(2-methylphenoxy)but-2-enedioate

dimethyl (Z)-2-hydroxy-3-(2-methylphenoxy)but-2-enedioate (PubChem CID 54696165) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is dimethyl (Z)-2-hydroxy-3-(2-methylphenoxy)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-hydroxy-3-(2-methylphenoxy)but-2-enedioate
PubChem CID54696165
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Namedimethyl (Z)-2-hydroxy-3-(2-methylphenoxy)but-2-enedioate
SMILESCOC(=O)/C(O)=C(/Oc1ccccc1C)C(=O)OC
InChIInChI=1S/C13H14O6/c1-8-6-4-5-7-9(8)19-11(13(16)18-3)10(14)12(15)17-2/h4-7,14H,1-3H3/b11-10-
InChIKeyGEDMNGNNLVRBFA-KHPPLWFESA-N
XLogP1.49
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-methylphenoxy)but-2-enoate
CID 57165556
(2-methylphenyl) 2-methoxy-3-phenylprop-2-enoate
CID 171485584
dimethyl (E)-2-(2-methylphenoxy)but-2-enedioate
CID 14569248
1-O-methyl 2-O-(2-methylphenyl) benzene-1,2-dicarboxylate
CID 6424489
(2-methylphenyl) 2-aminoprop-2-enoate
CID 174884236
(2-methylphenyl) 3-methoxyprop-2-enoate
CID 57171911
1-O-ethyl 2-O-(2-methylphenyl) oxalate
CID 6422111
(2-methylphenyl) 2-methoxycarbonyloxybenzoate
CID 69024261
2-O-(2-methylphenyl) 1-O-(4-methylphenyl) oxalate
CID 174691323
(2-methylphenyl) 2-methanethioylprop-2-enoate
CID 54230018
(2-methylphenyl) N-[6-[(2-methylphenoxy)carbonylamino]hexyl]carbamate
CID 4683579
(2-methylphenyl) N-(1-hydroxyethyl)carbamate
CID 175546454

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-hydroxy-3-(2-methylphenoxy)but-2-enedioate?
The IUPAC name of dimethyl (Z)-2-hydroxy-3-(2-methylphenoxy)but-2-enedioate (CID 54696165) is dimethyl (Z)-2-hydroxy-3-(2-methylphenoxy)but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-hydroxy-3-(2-methylphenoxy)but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-hydroxy-3-(2-methylphenoxy)but-2-enedioate is COC(=O)/C(O)=C(/Oc1ccccc1C)C(=O)OC.
What is the InChIKey of dimethyl (Z)-2-hydroxy-3-(2-methylphenoxy)but-2-enedioate?
The InChIKey is GEDMNGNNLVRBFA-KHPPLWFESA-N. The full InChI is InChI=1S/C13H14O6/c1-8-6-4-5-7-9(8)19-11(13(16)18-3)10(14)12(15)17-2/h4-7,14H,1-3H3/b11-10-.
What are the key properties of dimethyl (Z)-2-hydroxy-3-(2-methylphenoxy)but-2-enedioate?
dimethyl (Z)-2-hydroxy-3-(2-methylphenoxy)but-2-enedioate has a molecular weight of 266.25 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-hydroxy-3-(2-methylphenoxy)but-2-enedioate is sourced from PubChem (CID 54696165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).