diethyl (Z)-2-hydroxy-3-[(3-methylphenyl)methoxy]but-2-enedioate

C16H20O6 — CID 156867970

IUPACdiethyl (Z)-2-hydroxy-3-[(3-methylphenyl)methoxy]but-2-enedioate
SMILESCCOC(=O)/C(O)=C(/OCc1cccc(C)c1)C(=O)OCC
InChIInChI=1S/C16H20O6/c1-4-20-15(18)13(17)14(16(19)21-5-2)22-10-12-8-6-7-11(3)9-12/h6-9,17H,4-5,10H2,1-3H3/b14-13-
InChIKeyRLNSHLUBSHLLQR-YPKPFQOOSA-N
MW308.33 g/mol
LogP2.41
Rot. Bonds7

About diethyl (Z)-2-hydroxy-3-[(3-methylphenyl)methoxy]but-2-enedioate

diethyl (Z)-2-hydroxy-3-[(3-methylphenyl)methoxy]but-2-enedioate (PubChem CID 156867970) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is diethyl (Z)-2-hydroxy-3-[(3-methylphenyl)methoxy]but-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-2-hydroxy-3-[(3-methylphenyl)methoxy]but-2-enedioate
PubChem CID156867970
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Namediethyl (Z)-2-hydroxy-3-[(3-methylphenyl)methoxy]but-2-enedioate
SMILESCCOC(=O)/C(O)=C(/OCc1cccc(C)c1)C(=O)OCC
InChIInChI=1S/C16H20O6/c1-4-20-15(18)13(17)14(16(19)21-5-2)22-10-12-8-6-7-11(3)9-12/h6-9,17H,4-5,10H2,1-3H3/b14-13-
InChIKeyRLNSHLUBSHLLQR-YPKPFQOOSA-N
XLogP2.41
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.41
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'}

Analyze diethyl (Z)-2-hydroxy-3-[(3-methylphenyl)methoxy]but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl N-[(3-methylphenyl)methoxy]carbamate
CID 121006140
bis[(3-methylphenyl)methyl] pentanedioate
CID 91711013
benzyl 3-(3-methylphenyl)-2-oxopropanoate
CID 18370861
ethyl (2R)-2-amino-3-(3-methylphenyl)propanoate
CID 92959953
(3-methylphenyl)methyl N-methylethanimidate
CID 167446851
2-[(3-methylphenyl)methoxy]-2-oxoethanesulfonic acid
CID 158070413
2-[(3-methylphenyl)methoxycarbonylamino]propanoic acid
CID 90066967
ethyl 2-fluoro-4-(3-methylphenyl)but-2-enoate
CID 66983006
(3-methylphenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate
CID 91703718
(3-methylphenyl)methyl 3-hydroxybenzoate
CID 44587285
2-ethoxy-3-(3-methylphenyl)propanoic acid
CID 84722685
(3-methylphenyl)methyl 2-(methylamino)propanoate
CID 145274403

Frequently Asked Questions

What is the IUPAC name of diethyl (Z)-2-hydroxy-3-[(3-methylphenyl)methoxy]but-2-enedioate?
The IUPAC name of diethyl (Z)-2-hydroxy-3-[(3-methylphenyl)methoxy]but-2-enedioate (CID 156867970) is diethyl (Z)-2-hydroxy-3-[(3-methylphenyl)methoxy]but-2-enedioate.
What is the SMILES notation for diethyl (Z)-2-hydroxy-3-[(3-methylphenyl)methoxy]but-2-enedioate?
The canonical SMILES for diethyl (Z)-2-hydroxy-3-[(3-methylphenyl)methoxy]but-2-enedioate is CCOC(=O)/C(O)=C(/OCc1cccc(C)c1)C(=O)OCC.
What is the InChIKey of diethyl (Z)-2-hydroxy-3-[(3-methylphenyl)methoxy]but-2-enedioate?
The InChIKey is RLNSHLUBSHLLQR-YPKPFQOOSA-N. The full InChI is InChI=1S/C16H20O6/c1-4-20-15(18)13(17)14(16(19)21-5-2)22-10-12-8-6-7-11(3)9-12/h6-9,17H,4-5,10H2,1-3H3/b14-13-.
What are the key properties of diethyl (Z)-2-hydroxy-3-[(3-methylphenyl)methoxy]but-2-enedioate?
diethyl (Z)-2-hydroxy-3-[(3-methylphenyl)methoxy]but-2-enedioate has a molecular weight of 308.33 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-2-hydroxy-3-[(3-methylphenyl)methoxy]but-2-enedioate is sourced from PubChem (CID 156867970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).