methyl (E)-3-[2-(2-formylphenyl)-1,3-dioxol-4-yl]prop-2-enoate

C14H12O5 — CID 87139941

IUPACmethyl (E)-3-[2-(2-formylphenyl)-1,3-dioxol-4-yl]prop-2-enoate
SMILESCOC(=O)/C=C/C1=COC(c2ccccc2C=O)O1
InChIInChI=1S/C14H12O5/c1-17-13(16)7-6-11-9-18-14(19-11)12-5-3-2-4-10(12)8-15/h2-9,14H,1H3/b7-6+
InChIKeyOLQVTOOOFBUYGO-VOTSOKGWSA-N
MW260.25 g/mol
LogP2.12
Rot. Bonds4

About methyl (E)-3-[2-(2-formylphenyl)-1,3-dioxol-4-yl]prop-2-enoate

methyl (E)-3-[2-(2-formylphenyl)-1,3-dioxol-4-yl]prop-2-enoate (PubChem CID 87139941) has the molecular formula C14H12O5 and a molecular weight of 260.25 g/mol. Its IUPAC name is methyl (E)-3-[2-(2-formylphenyl)-1,3-dioxol-4-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-(2-formylphenyl)-1,3-dioxol-4-yl]prop-2-enoate
PubChem CID87139941
Molecular FormulaC14H12O5
Molecular Weight260.25 g/mol
Exact Mass260.07
IUPAC Namemethyl (E)-3-[2-(2-formylphenyl)-1,3-dioxol-4-yl]prop-2-enoate
SMILESCOC(=O)/C=C/C1=COC(c2ccccc2C=O)O1
InChIInChI=1S/C14H12O5/c1-17-13(16)7-6-11-9-18-14(19-11)12-5-3-2-4-10(12)8-15/h2-9,14H,1H3/b7-6+
InChIKeyOLQVTOOOFBUYGO-VOTSOKGWSA-N
XLogP2.12
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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)-3-[2-(2-formylphenyl)-1,3-dioxol-4-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-(2-formylphenyl)-1,3-dioxol-4-yl]prop-2-enoate (CID 87139941) is methyl (E)-3-[2-(2-formylphenyl)-1,3-dioxol-4-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-(2-formylphenyl)-1,3-dioxol-4-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-(2-formylphenyl)-1,3-dioxol-4-yl]prop-2-enoate is COC(=O)/C=C/C1=COC(c2ccccc2C=O)O1.
What is the InChIKey of methyl (E)-3-[2-(2-formylphenyl)-1,3-dioxol-4-yl]prop-2-enoate?
The InChIKey is OLQVTOOOFBUYGO-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H12O5/c1-17-13(16)7-6-11-9-18-14(19-11)12-5-3-2-4-10(12)8-15/h2-9,14H,1H3/b7-6+.
What are the key properties of methyl (E)-3-[2-(2-formylphenyl)-1,3-dioxol-4-yl]prop-2-enoate?
methyl (E)-3-[2-(2-formylphenyl)-1,3-dioxol-4-yl]prop-2-enoate has a molecular weight of 260.25 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-(2-formylphenyl)-1,3-dioxol-4-yl]prop-2-enoate is sourced from PubChem (CID 87139941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).