3-prop-2-enoxybutanal

C7H12O2 — CID 12509754

IUPAC3-prop-2-enoxybutanal
SMILESC=CCOC(C)CC=O
InChIInChI=1S/C7H12O2/c1-3-6-9-7(2)4-5-8/h3,5,7H,1,4,6H2,2H3
InChIKeyWUVSUOOLQSTBAA-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.17
Rot. Bonds5

About 3-prop-2-enoxybutanal

3-prop-2-enoxybutanal (PubChem CID 12509754) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 3-prop-2-enoxybutanal.

Molecular Properties

Compound Name3-prop-2-enoxybutanal
PubChem CID12509754
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name3-prop-2-enoxybutanal
SMILESC=CCOC(C)CC=O
InChIInChI=1S/C7H12O2/c1-3-6-9-7(2)4-5-8/h3,5,7H,1,4,6H2,2H3
InChIKeyWUVSUOOLQSTBAA-UHFFFAOYSA-N
XLogP1.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enoxybutanal?
The IUPAC name of 3-prop-2-enoxybutanal (CID 12509754) is 3-prop-2-enoxybutanal.
What is the SMILES notation for 3-prop-2-enoxybutanal?
The canonical SMILES for 3-prop-2-enoxybutanal is C=CCOC(C)CC=O.
What is the InChIKey of 3-prop-2-enoxybutanal?
The InChIKey is WUVSUOOLQSTBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-3-6-9-7(2)4-5-8/h3,5,7H,1,4,6H2,2H3.
What are the key properties of 3-prop-2-enoxybutanal?
3-prop-2-enoxybutanal has a molecular weight of 128.17 g/mol, XLogP of 1.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enoxybutanal is sourced from PubChem (CID 12509754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).