3,5-diethoxyhexanal

C10H20O3 — CID 154151455

IUPAC3,5-diethoxyhexanal
SMILESCCOC(C)CC(CC=O)OCC
InChIInChI=1S/C10H20O3/c1-4-12-9(3)8-10(6-7-11)13-5-2/h7,9-10H,4-6,8H2,1-3H3
InChIKeyGOOAUHDBVNPSNP-UHFFFAOYSA-N
MW188.27 g/mol
LogP1.80
Rot. Bonds8

About 3,5-diethoxyhexanal

3,5-diethoxyhexanal (PubChem CID 154151455) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is 3,5-diethoxyhexanal.

Molecular Properties

Compound Name3,5-diethoxyhexanal
PubChem CID154151455
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Name3,5-diethoxyhexanal
SMILESCCOC(C)CC(CC=O)OCC
InChIInChI=1S/C10H20O3/c1-4-12-9(3)8-10(6-7-11)13-5-2/h7,9-10H,4-6,8H2,1-3H3
InChIKeyGOOAUHDBVNPSNP-UHFFFAOYSA-N
XLogP1.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.80
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 3,5-diethoxyhexanal?
The IUPAC name of 3,5-diethoxyhexanal (CID 154151455) is 3,5-diethoxyhexanal.
What is the SMILES notation for 3,5-diethoxyhexanal?
The canonical SMILES for 3,5-diethoxyhexanal is CCOC(C)CC(CC=O)OCC.
What is the InChIKey of 3,5-diethoxyhexanal?
The InChIKey is GOOAUHDBVNPSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3/c1-4-12-9(3)8-10(6-7-11)13-5-2/h7,9-10H,4-6,8H2,1-3H3.
What are the key properties of 3,5-diethoxyhexanal?
3,5-diethoxyhexanal has a molecular weight of 188.27 g/mol, XLogP of 1.80, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethoxyhexanal is sourced from PubChem (CID 154151455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).