dimethyl (Z)-2-phenylmethoxybut-2-enedioate

C13H14O5 — CID 10988690

IUPACdimethyl (Z)-2-phenylmethoxybut-2-enedioate
SMILESCOC(=O)/C=C(\OCc1ccccc1)C(=O)OC
InChIInChI=1S/C13H14O5/c1-16-12(14)8-11(13(15)17-2)18-9-10-6-4-3-5-7-10/h3-8H,9H2,1-2H3/b11-8-
InChIKeyMZBNGWUGUITZPK-FLIBITNWSA-N
MW250.25 g/mol
LogP1.43
Rot. Bonds5

About dimethyl (Z)-2-phenylmethoxybut-2-enedioate

dimethyl (Z)-2-phenylmethoxybut-2-enedioate (PubChem CID 10988690) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is dimethyl (Z)-2-phenylmethoxybut-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-phenylmethoxybut-2-enedioate
PubChem CID10988690
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Namedimethyl (Z)-2-phenylmethoxybut-2-enedioate
SMILESCOC(=O)/C=C(\OCc1ccccc1)C(=O)OC
InChIInChI=1S/C13H14O5/c1-16-12(14)8-11(13(15)17-2)18-9-10-6-4-3-5-7-10/h3-8H,9H2,1-2H3/b11-8-
InChIKeyMZBNGWUGUITZPK-FLIBITNWSA-N
XLogP1.43
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl (Z)-2-phenylmethoxybut-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

dimethyl (E)-2-[3-(phenylmethoxycarbonylamino)anilino]but-2-enedioate
CID 168569023
dimethyl 2-[4-[1,3-dioxo-1,3-bis(phenylmethoxy)propan-2-ylidene]cyclohexa-2,5-dien-1-ylidene]propanedioate
CID 101114631
dimethyl 2-[(Z)-2-amino-3-methyl-3-(phenylmethoxycarbonylamino)but-1-enyl]but-2-enedioate
CID 173478356
3-O-benzyl 1-O-methyl (2Z)-2-benzylidenepropanedioate
CID 14168531
benzyl acetate
CID 8785
benzyl 3-methylpent-2-enoate
CID 123956810
methyl (E)-2-methoxy-4-phenylbut-2-enoate
CID 11171761
benzyl N-(methoxycarbonylamino)carbamate
CID 71669783
dibenzyl (Z)-2-aminobut-2-enedioate
CID 138567184
benzyl (E)-3-methoxyprop-2-enoate
CID 23124979
benzyl (E)-3-chlorobut-2-enoate
CID 122382753
dimethyl (E)-2-(2-methylphenoxy)but-2-enedioate
CID 14569248

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-phenylmethoxybut-2-enedioate?
The IUPAC name of dimethyl (Z)-2-phenylmethoxybut-2-enedioate (CID 10988690) is dimethyl (Z)-2-phenylmethoxybut-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-phenylmethoxybut-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-phenylmethoxybut-2-enedioate is COC(=O)/C=C(\OCc1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl (Z)-2-phenylmethoxybut-2-enedioate?
The InChIKey is MZBNGWUGUITZPK-FLIBITNWSA-N. The full InChI is InChI=1S/C13H14O5/c1-16-12(14)8-11(13(15)17-2)18-9-10-6-4-3-5-7-10/h3-8H,9H2,1-2H3/b11-8-.
What are the key properties of dimethyl (Z)-2-phenylmethoxybut-2-enedioate?
dimethyl (Z)-2-phenylmethoxybut-2-enedioate has a molecular weight of 250.25 g/mol, XLogP of 1.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-phenylmethoxybut-2-enedioate is sourced from PubChem (CID 10988690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).