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

C9H16O5 — CID 89407655

IUPACmethyl (E)-2-(diethoxymethyl)-3-hydroxyprop-2-enoate
SMILESCCOC(OCC)/C(=C\O)C(=O)OC
InChIInChI=1S/C9H16O5/c1-4-13-9(14-5-2)7(6-10)8(11)12-3/h6,9-10H,4-5H2,1-3H3/b7-6-
InChIKeyDJLAXCIRHSDXRM-SREVYHEPSA-N
MW204.22 g/mol
LogP1.00
Rot. Bonds6

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

methyl (E)-2-(diethoxymethyl)-3-hydroxyprop-2-enoate (PubChem CID 89407655) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is methyl (E)-2-(diethoxymethyl)-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(diethoxymethyl)-3-hydroxyprop-2-enoate
PubChem CID89407655
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Namemethyl (E)-2-(diethoxymethyl)-3-hydroxyprop-2-enoate
SMILESCCOC(OCC)/C(=C\O)C(=O)OC
InChIInChI=1S/C9H16O5/c1-4-13-9(14-5-2)7(6-10)8(11)12-3/h6,9-10H,4-5H2,1-3H3/b7-6-
InChIKeyDJLAXCIRHSDXRM-SREVYHEPSA-N
XLogP1.00
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.00
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(diethoxymethyl)-3-hydroxyprop-2-enoate?
The IUPAC name of methyl (E)-2-(diethoxymethyl)-3-hydroxyprop-2-enoate (CID 89407655) is methyl (E)-2-(diethoxymethyl)-3-hydroxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-(diethoxymethyl)-3-hydroxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-(diethoxymethyl)-3-hydroxyprop-2-enoate is CCOC(OCC)/C(=C\O)C(=O)OC.
What is the InChIKey of methyl (E)-2-(diethoxymethyl)-3-hydroxyprop-2-enoate?
The InChIKey is DJLAXCIRHSDXRM-SREVYHEPSA-N. The full InChI is InChI=1S/C9H16O5/c1-4-13-9(14-5-2)7(6-10)8(11)12-3/h6,9-10H,4-5H2,1-3H3/b7-6-.
What are the key properties of methyl (E)-2-(diethoxymethyl)-3-hydroxyprop-2-enoate?
methyl (E)-2-(diethoxymethyl)-3-hydroxyprop-2-enoate has a molecular weight of 204.22 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(diethoxymethyl)-3-hydroxyprop-2-enoate is sourced from PubChem (CID 89407655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).