5,5-diethoxypent-2-enal

C9H16O3 — CID 71353644

IUPAC5,5-diethoxypent-2-enal
SMILESCCOC(CC=CC=O)OCC
InChIInChI=1S/C9H16O3/c1-3-11-9(12-4-2)7-5-6-8-10/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyIYGRZVYVDHHSIB-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.53
Rot. Bonds7

About 5,5-diethoxypent-2-enal

5,5-diethoxypent-2-enal (PubChem CID 71353644) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 5,5-diethoxypent-2-enal.

Molecular Properties

Compound Name5,5-diethoxypent-2-enal
PubChem CID71353644
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name5,5-diethoxypent-2-enal
SMILESCCOC(CC=CC=O)OCC
InChIInChI=1S/C9H16O3/c1-3-11-9(12-4-2)7-5-6-8-10/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyIYGRZVYVDHHSIB-UHFFFAOYSA-N
XLogP1.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5,5-diethoxypent-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

Frequently Asked Questions

What is the IUPAC name of 5,5-diethoxypent-2-enal?
The IUPAC name of 5,5-diethoxypent-2-enal (CID 71353644) is 5,5-diethoxypent-2-enal.
What is the SMILES notation for 5,5-diethoxypent-2-enal?
The canonical SMILES for 5,5-diethoxypent-2-enal is CCOC(CC=CC=O)OCC.
What is the InChIKey of 5,5-diethoxypent-2-enal?
The InChIKey is IYGRZVYVDHHSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-3-11-9(12-4-2)7-5-6-8-10/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of 5,5-diethoxypent-2-enal?
5,5-diethoxypent-2-enal has a molecular weight of 172.22 g/mol, XLogP of 1.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diethoxypent-2-enal is sourced from PubChem (CID 71353644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).