2-(oxan-4-yl)prop-2-enal

C8H12O2 — CID 117266747

IUPAC2-(oxan-4-yl)prop-2-enal
SMILESC=C(C=O)C1CCOCC1
InChIInChI=1S/C8H12O2/c1-7(6-9)8-2-4-10-5-3-8/h6,8H,1-5H2
InChIKeyDZZFDDICNRLHCT-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.17
Rot. Bonds2

About 2-(oxan-4-yl)prop-2-enal

2-(oxan-4-yl)prop-2-enal (PubChem CID 117266747) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 2-(oxan-4-yl)prop-2-enal.

Molecular Properties

Compound Name2-(oxan-4-yl)prop-2-enal
PubChem CID117266747
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name2-(oxan-4-yl)prop-2-enal
SMILESC=C(C=O)C1CCOCC1
InChIInChI=1S/C8H12O2/c1-7(6-9)8-2-4-10-5-3-8/h6,8H,1-5H2
InChIKeyDZZFDDICNRLHCT-UHFFFAOYSA-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'}

Analyze 2-(oxan-4-yl)prop-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

Related Compounds

2-(Oxan-3-yl)prop-2-enal
CID 117266768
2-(Oxolan-3-yl)prop-2-enal
CID 117266740
2-(Oxan-4-ylmethyl)prop-2-enal
CID 117266761
2-(Oxan-3-ylmethyl)prop-2-enal
CID 117266802
3-(Oxan-4-yl)but-3-enal
CID 117268290

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yl)prop-2-enal?
The IUPAC name of 2-(oxan-4-yl)prop-2-enal (CID 117266747) is 2-(oxan-4-yl)prop-2-enal.
What is the SMILES notation for 2-(oxan-4-yl)prop-2-enal?
The canonical SMILES for 2-(oxan-4-yl)prop-2-enal is C=C(C=O)C1CCOCC1.
What is the InChIKey of 2-(oxan-4-yl)prop-2-enal?
The InChIKey is DZZFDDICNRLHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-7(6-9)8-2-4-10-5-3-8/h6,8H,1-5H2.
What are the key properties of 2-(oxan-4-yl)prop-2-enal?
2-(oxan-4-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 2-(oxan-4-yl)prop-2-enal is sourced from PubChem (CID 117266747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).