6,6-dimethoxyhex-2-enal

C8H14O3 — CID 73200451

IUPAC6,6-dimethoxyhex-2-enal
SMILESCOC(CCC=CC=O)OC
InChIInChI=1S/C8H14O3/c1-10-8(11-2)6-4-3-5-7-9/h3,5,7-8H,4,6H2,1-2H3
InChIKeyIDJAHHFUWKDKKB-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.14
Rot. Bonds6

About 6,6-dimethoxyhex-2-enal

6,6-dimethoxyhex-2-enal (PubChem CID 73200451) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 6,6-dimethoxyhex-2-enal.

Molecular Properties

Compound Name6,6-dimethoxyhex-2-enal
PubChem CID73200451
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name6,6-dimethoxyhex-2-enal
SMILESCOC(CCC=CC=O)OC
InChIInChI=1S/C8H14O3/c1-10-8(11-2)6-4-3-5-7-9/h3,5,7-8H,4,6H2,1-2H3
InChIKeyIDJAHHFUWKDKKB-UHFFFAOYSA-N
XLogP1.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.14
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 6,6-dimethoxyhex-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 6,6-dimethoxyhex-2-enal?
The IUPAC name of 6,6-dimethoxyhex-2-enal (CID 73200451) is 6,6-dimethoxyhex-2-enal.
What is the SMILES notation for 6,6-dimethoxyhex-2-enal?
The canonical SMILES for 6,6-dimethoxyhex-2-enal is COC(CCC=CC=O)OC.
What is the InChIKey of 6,6-dimethoxyhex-2-enal?
The InChIKey is IDJAHHFUWKDKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-10-8(11-2)6-4-3-5-7-9/h3,5,7-8H,4,6H2,1-2H3.
What are the key properties of 6,6-dimethoxyhex-2-enal?
6,6-dimethoxyhex-2-enal has a molecular weight of 158.20 g/mol, XLogP of 1.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethoxyhex-2-enal is sourced from PubChem (CID 73200451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).