3-(1,3-dioxolan-2-yl)-5-methoxypentanal

C9H16O4 — CID 10877882

IUPAC3-(1,3-dioxolan-2-yl)-5-methoxypentanal
SMILESCOCCC(CC=O)C1OCCO1
InChIInChI=1S/C9H16O4/c1-11-5-3-8(2-4-10)9-12-6-7-13-9/h4,8-9H,2-3,5-7H2,1H3
InChIKeyKMRSNYOHKHWBSD-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.60
Rot. Bonds6

About 3-(1,3-dioxolan-2-yl)-5-methoxypentanal

3-(1,3-dioxolan-2-yl)-5-methoxypentanal (PubChem CID 10877882) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 3-(1,3-dioxolan-2-yl)-5-methoxypentanal.

Molecular Properties

Compound Name3-(1,3-dioxolan-2-yl)-5-methoxypentanal
PubChem CID10877882
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name3-(1,3-dioxolan-2-yl)-5-methoxypentanal
SMILESCOCCC(CC=O)C1OCCO1
InChIInChI=1S/C9H16O4/c1-11-5-3-8(2-4-10)9-12-6-7-13-9/h4,8-9H,2-3,5-7H2,1H3
InChIKeyKMRSNYOHKHWBSD-UHFFFAOYSA-N
XLogP0.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(1,3-dioxolan-2-yl)-5-methoxypentanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxolan-2-yl)-5-methoxypentanal?
The IUPAC name of 3-(1,3-dioxolan-2-yl)-5-methoxypentanal (CID 10877882) is 3-(1,3-dioxolan-2-yl)-5-methoxypentanal.
What is the SMILES notation for 3-(1,3-dioxolan-2-yl)-5-methoxypentanal?
The canonical SMILES for 3-(1,3-dioxolan-2-yl)-5-methoxypentanal is COCCC(CC=O)C1OCCO1.
What is the InChIKey of 3-(1,3-dioxolan-2-yl)-5-methoxypentanal?
The InChIKey is KMRSNYOHKHWBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-11-5-3-8(2-4-10)9-12-6-7-13-9/h4,8-9H,2-3,5-7H2,1H3.
What are the key properties of 3-(1,3-dioxolan-2-yl)-5-methoxypentanal?
3-(1,3-dioxolan-2-yl)-5-methoxypentanal has a molecular weight of 188.22 g/mol, XLogP of 0.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxolan-2-yl)-5-methoxypentanal is sourced from PubChem (CID 10877882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).