2-(oxan-2-yl)propanal

C8H14O2 — CID 12955157

IUPAC2-(oxan-2-yl)propanal
SMILESCC(C=O)C1CCCCO1
InChIInChI=1S/C8H14O2/c1-7(6-9)8-4-2-3-5-10-8/h6-8H,2-5H2,1H3
InChIKeyTUMJYPMVBWWGBD-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.39
Rot. Bonds2

About 2-(oxan-2-yl)propanal

2-(oxan-2-yl)propanal (PubChem CID 12955157) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 2-(oxan-2-yl)propanal.

Molecular Properties

Compound Name2-(oxan-2-yl)propanal
PubChem CID12955157
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name2-(oxan-2-yl)propanal
SMILESCC(C=O)C1CCCCO1
InChIInChI=1S/C8H14O2/c1-7(6-9)8-4-2-3-5-10-8/h6-8H,2-5H2,1H3
InChIKeyTUMJYPMVBWWGBD-UHFFFAOYSA-N
XLogP1.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-2-yl)propanal?
The IUPAC name of 2-(oxan-2-yl)propanal (CID 12955157) is 2-(oxan-2-yl)propanal.
What is the SMILES notation for 2-(oxan-2-yl)propanal?
The canonical SMILES for 2-(oxan-2-yl)propanal is CC(C=O)C1CCCCO1.
What is the InChIKey of 2-(oxan-2-yl)propanal?
The InChIKey is TUMJYPMVBWWGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-7(6-9)8-4-2-3-5-10-8/h6-8H,2-5H2,1H3.
What are the key properties of 2-(oxan-2-yl)propanal?
2-(oxan-2-yl)propanal has a molecular weight of 142.20 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-2-yl)propanal is sourced from PubChem (CID 12955157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).