ethyl (E)-2-(diethoxymethyl)-3-hydroxyprop-2-enoate

C10H18O5 — CID 89407556

IUPACethyl (E)-2-(diethoxymethyl)-3-hydroxyprop-2-enoate
SMILESCCOC(=O)/C(=C/O)C(OCC)OCC
InChIInChI=1S/C10H18O5/c1-4-13-9(12)8(7-11)10(14-5-2)15-6-3/h7,10-11H,4-6H2,1-3H3/b8-7-
InChIKeyGHNZTFJJBRPTQZ-FPLPWBNLSA-N
MW218.25 g/mol
LogP1.39
Rot. Bonds7

About ethyl (E)-2-(diethoxymethyl)-3-hydroxyprop-2-enoate

ethyl (E)-2-(diethoxymethyl)-3-hydroxyprop-2-enoate (PubChem CID 89407556) has the molecular formula C10H18O5 and a molecular weight of 218.25 g/mol. Its IUPAC name is ethyl (E)-2-(diethoxymethyl)-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(diethoxymethyl)-3-hydroxyprop-2-enoate
PubChem CID89407556
Molecular FormulaC10H18O5
Molecular Weight218.25 g/mol
Exact Mass218.12
IUPAC Nameethyl (E)-2-(diethoxymethyl)-3-hydroxyprop-2-enoate
SMILESCCOC(=O)/C(=C/O)C(OCC)OCC
InChIInChI=1S/C10H18O5/c1-4-13-9(12)8(7-11)10(14-5-2)15-6-3/h7,10-11H,4-6H2,1-3H3/b8-7-
InChIKeyGHNZTFJJBRPTQZ-FPLPWBNLSA-N
XLogP1.39
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-2-(diethoxymethyl)-3-hydroxyprop-2-enoate 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

methyl (E)-2-(diethoxymethyl)-3-hydroxyprop-2-enoate
CID 89407655
CID 159370772
CID 159370772
ethyl (2E)-3-methyl-2-(methylsulfanylmethylidene)butanoate
CID 15656485
ethyl (2E)-2-(hydroxymethylidene)-3-oxobutanoate
CID 11073689
ethyl 2-(dimethylaminomethylidene)-4,4-diethoxy-3-oxobutanoate
CID 123925064
tetraethyl (E)-prop-2-ene-1,1,2,3-tetracarboxylate
CID 22524680
2-ethoxy-3-hydroxyprop-2-enoic acid
CID 150966454
sodium;ethyl 2-fluoro-3-hydroxyprop-2-enoate;hydride
CID 173046033
ethyl (2E)-2-(hydroxymethylidene)-4-methylsulfanyl-3-oxobutanoate
CID 21059172
CID 175269376
CID 175269376
ethyl 2-chloro-2-oxoacetate;hydrate
CID 174430956
diethyl (2Z)-2-(hydroxymethylidene)butanedioate
CID 6003327

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-(diethoxymethyl)-3-hydroxyprop-2-enoate?
The IUPAC name of ethyl (E)-2-(diethoxymethyl)-3-hydroxyprop-2-enoate (CID 89407556) is ethyl (E)-2-(diethoxymethyl)-3-hydroxyprop-2-enoate.
What is the SMILES notation for ethyl (E)-2-(diethoxymethyl)-3-hydroxyprop-2-enoate?
The canonical SMILES for ethyl (E)-2-(diethoxymethyl)-3-hydroxyprop-2-enoate is CCOC(=O)/C(=C/O)C(OCC)OCC.
What is the InChIKey of ethyl (E)-2-(diethoxymethyl)-3-hydroxyprop-2-enoate?
The InChIKey is GHNZTFJJBRPTQZ-FPLPWBNLSA-N. The full InChI is InChI=1S/C10H18O5/c1-4-13-9(12)8(7-11)10(14-5-2)15-6-3/h7,10-11H,4-6H2,1-3H3/b8-7-.
What are the key properties of ethyl (E)-2-(diethoxymethyl)-3-hydroxyprop-2-enoate?
ethyl (E)-2-(diethoxymethyl)-3-hydroxyprop-2-enoate has a molecular weight of 218.25 g/mol, XLogP of 1.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(diethoxymethyl)-3-hydroxyprop-2-enoate is sourced from PubChem (CID 89407556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).