(E)-3-(oxan-3-yl)prop-2-enal

C8H12O2 — CID 162376555

IUPAC(E)-3-(oxan-3-yl)prop-2-enal
SMILESO=C/C=C/C1CCCOC1
InChIInChI=1S/C8H12O2/c9-5-1-3-8-4-2-6-10-7-8/h1,3,5,8H,2,4,6-7H2/b3-1+
InChIKeyWVPAUCLMRCCKGQ-HNQUOIGGSA-N
MW140.18 g/mol
LogP1.17
Rot. Bonds2

About (E)-3-(oxan-3-yl)prop-2-enal

(E)-3-(oxan-3-yl)prop-2-enal (PubChem CID 162376555) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is (E)-3-(oxan-3-yl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(oxan-3-yl)prop-2-enal
PubChem CID162376555
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name(E)-3-(oxan-3-yl)prop-2-enal
SMILESO=C/C=C/C1CCCOC1
InChIInChI=1S/C8H12O2/c9-5-1-3-8-4-2-6-10-7-8/h1,3,5,8H,2,4,6-7H2/b3-1+
InChIKeyWVPAUCLMRCCKGQ-HNQUOIGGSA-N
XLogP1.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (E)-3-(oxan-3-yl)prop-2-enal?
The IUPAC name of (E)-3-(oxan-3-yl)prop-2-enal (CID 162376555) is (E)-3-(oxan-3-yl)prop-2-enal.
What is the SMILES notation for (E)-3-(oxan-3-yl)prop-2-enal?
The canonical SMILES for (E)-3-(oxan-3-yl)prop-2-enal is O=C/C=C/C1CCCOC1.
What is the InChIKey of (E)-3-(oxan-3-yl)prop-2-enal?
The InChIKey is WVPAUCLMRCCKGQ-HNQUOIGGSA-N. The full InChI is InChI=1S/C8H12O2/c9-5-1-3-8-4-2-6-10-7-8/h1,3,5,8H,2,4,6-7H2/b3-1+.
What are the key properties of (E)-3-(oxan-3-yl)prop-2-enal?
(E)-3-(oxan-3-yl)prop-2-enal has a molecular weight of 140.18 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(oxan-3-yl)prop-2-enal is sourced from PubChem (CID 162376555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).