3-ethoxybut-3-enal

C6H10O2 — CID 59898785

IUPAC3-ethoxybut-3-enal
SMILESC=C(CC=O)OCC
InChIInChI=1S/C6H10O2/c1-3-8-6(2)4-5-7/h5H,2-4H2,1H3
InChIKeySJQAVCCZIAXGGC-UHFFFAOYSA-N
MW114.14 g/mol
LogP1.13
Rot. Bonds4

About 3-ethoxybut-3-enal

3-ethoxybut-3-enal (PubChem CID 59898785) has the molecular formula C6H10O2 and a molecular weight of 114.14 g/mol. Its IUPAC name is 3-ethoxybut-3-enal.

Molecular Properties

Compound Name3-ethoxybut-3-enal
PubChem CID59898785
Molecular FormulaC6H10O2
Molecular Weight114.14 g/mol
Exact Mass114.07
IUPAC Name3-ethoxybut-3-enal
SMILESC=C(CC=O)OCC
InChIInChI=1S/C6H10O2/c1-3-8-6(2)4-5-7/h5H,2-4H2,1H3
InChIKeySJQAVCCZIAXGGC-UHFFFAOYSA-N
XLogP1.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.14
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxybut-3-enal?
The IUPAC name of 3-ethoxybut-3-enal (CID 59898785) is 3-ethoxybut-3-enal.
What is the SMILES notation for 3-ethoxybut-3-enal?
The canonical SMILES for 3-ethoxybut-3-enal is C=C(CC=O)OCC.
What is the InChIKey of 3-ethoxybut-3-enal?
The InChIKey is SJQAVCCZIAXGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2/c1-3-8-6(2)4-5-7/h5H,2-4H2,1H3.
What are the key properties of 3-ethoxybut-3-enal?
3-ethoxybut-3-enal has a molecular weight of 114.14 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxybut-3-enal is sourced from PubChem (CID 59898785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).