(E)-2-[(E)-(5-methylidene-1,3-dioxolan-4-ylidene)methyl]but-2-enal

C9H10O3 — CID 129044397

IUPAC(E)-2-[(E)-(5-methylidene-1,3-dioxolan-4-ylidene)methyl]but-2-enal
SMILESC=C1OCO/C1=C/C(C=O)=C\C
InChIInChI=1S/C9H10O3/c1-3-8(5-10)4-9-7(2)11-6-12-9/h3-5H,2,6H2,1H3/b8-3+,9-4+
InChIKeyWRXZMCWLWSDFLO-BQYBEJQRSA-N
MW166.18 g/mol
LogP1.53
Rot. Bonds2

About (E)-2-[(E)-(5-methylidene-1,3-dioxolan-4-ylidene)methyl]but-2-enal

(E)-2-[(E)-(5-methylidene-1,3-dioxolan-4-ylidene)methyl]but-2-enal (PubChem CID 129044397) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is (E)-2-[(E)-(5-methylidene-1,3-dioxolan-4-ylidene)methyl]but-2-enal.

Molecular Properties

Compound Name(E)-2-[(E)-(5-methylidene-1,3-dioxolan-4-ylidene)methyl]but-2-enal
PubChem CID129044397
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name(E)-2-[(E)-(5-methylidene-1,3-dioxolan-4-ylidene)methyl]but-2-enal
SMILESC=C1OCO/C1=C/C(C=O)=C\C
InChIInChI=1S/C9H10O3/c1-3-8(5-10)4-9-7(2)11-6-12-9/h3-5H,2,6H2,1H3/b8-3+,9-4+
InChIKeyWRXZMCWLWSDFLO-BQYBEJQRSA-N
XLogP1.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-[(E)-(5-methylidene-1,3-dioxolan-4-ylidene)methyl]but-2-enal with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(E)-(5-methylidene-1,3-dioxolan-4-ylidene)methyl]but-2-enal?
The IUPAC name of (E)-2-[(E)-(5-methylidene-1,3-dioxolan-4-ylidene)methyl]but-2-enal (CID 129044397) is (E)-2-[(E)-(5-methylidene-1,3-dioxolan-4-ylidene)methyl]but-2-enal.
What is the SMILES notation for (E)-2-[(E)-(5-methylidene-1,3-dioxolan-4-ylidene)methyl]but-2-enal?
The canonical SMILES for (E)-2-[(E)-(5-methylidene-1,3-dioxolan-4-ylidene)methyl]but-2-enal is C=C1OCO/C1=C/C(C=O)=C\C.
What is the InChIKey of (E)-2-[(E)-(5-methylidene-1,3-dioxolan-4-ylidene)methyl]but-2-enal?
The InChIKey is WRXZMCWLWSDFLO-BQYBEJQRSA-N. The full InChI is InChI=1S/C9H10O3/c1-3-8(5-10)4-9-7(2)11-6-12-9/h3-5H,2,6H2,1H3/b8-3+,9-4+.
What are the key properties of (E)-2-[(E)-(5-methylidene-1,3-dioxolan-4-ylidene)methyl]but-2-enal?
(E)-2-[(E)-(5-methylidene-1,3-dioxolan-4-ylidene)methyl]but-2-enal has a molecular weight of 166.18 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(E)-(5-methylidene-1,3-dioxolan-4-ylidene)methyl]but-2-enal is sourced from PubChem (CID 129044397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).