2-(1,3-dioxan-2-yl)propanal

C7H12O3 — CID 12688983

IUPAC2-(1,3-dioxan-2-yl)propanal
SMILESCC(C=O)C1OCCCO1
InChIInChI=1S/C7H12O3/c1-6(5-8)7-9-3-2-4-10-7/h5-7H,2-4H2,1H3
InChIKeyLTEVBJNPUARFNX-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.58
Rot. Bonds2

About 2-(1,3-dioxan-2-yl)propanal

2-(1,3-dioxan-2-yl)propanal (PubChem CID 12688983) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 2-(1,3-dioxan-2-yl)propanal.

Molecular Properties

Compound Name2-(1,3-dioxan-2-yl)propanal
PubChem CID12688983
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name2-(1,3-dioxan-2-yl)propanal
SMILESCC(C=O)C1OCCCO1
InChIInChI=1S/C7H12O3/c1-6(5-8)7-9-3-2-4-10-7/h5-7H,2-4H2,1H3
InChIKeyLTEVBJNPUARFNX-UHFFFAOYSA-N
XLogP0.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(1,3-dioxan-2-yl)propanal?
The IUPAC name of 2-(1,3-dioxan-2-yl)propanal (CID 12688983) is 2-(1,3-dioxan-2-yl)propanal.
What is the SMILES notation for 2-(1,3-dioxan-2-yl)propanal?
The canonical SMILES for 2-(1,3-dioxan-2-yl)propanal is CC(C=O)C1OCCCO1.
What is the InChIKey of 2-(1,3-dioxan-2-yl)propanal?
The InChIKey is LTEVBJNPUARFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-6(5-8)7-9-3-2-4-10-7/h5-7H,2-4H2,1H3.
What are the key properties of 2-(1,3-dioxan-2-yl)propanal?
2-(1,3-dioxan-2-yl)propanal has a molecular weight of 144.17 g/mol, XLogP of 0.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxan-2-yl)propanal is sourced from PubChem (CID 12688983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).