2-(diethoxymethyl)hexanal

C11H22O3 — CID 12794207

IUPAC2-(diethoxymethyl)hexanal
SMILESCCCCC(C=O)C(OCC)OCC
InChIInChI=1S/C11H22O3/c1-4-7-8-10(9-12)11(13-5-2)14-6-3/h9-11H,4-8H2,1-3H3
InChIKeyQYXQKRSKDMNSNY-UHFFFAOYSA-N
MW202.29 g/mol
LogP2.39
Rot. Bonds9

About 2-(diethoxymethyl)hexanal

2-(diethoxymethyl)hexanal (PubChem CID 12794207) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is 2-(diethoxymethyl)hexanal.

Molecular Properties

Compound Name2-(diethoxymethyl)hexanal
PubChem CID12794207
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Name2-(diethoxymethyl)hexanal
SMILESCCCCC(C=O)C(OCC)OCC
InChIInChI=1S/C11H22O3/c1-4-7-8-10(9-12)11(13-5-2)14-6-3/h9-11H,4-8H2,1-3H3
InChIKeyQYXQKRSKDMNSNY-UHFFFAOYSA-N
XLogP2.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 52.39
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(diethoxymethyl)hexanal?
The IUPAC name of 2-(diethoxymethyl)hexanal (CID 12794207) is 2-(diethoxymethyl)hexanal.
What is the SMILES notation for 2-(diethoxymethyl)hexanal?
The canonical SMILES for 2-(diethoxymethyl)hexanal is CCCCC(C=O)C(OCC)OCC.
What is the InChIKey of 2-(diethoxymethyl)hexanal?
The InChIKey is QYXQKRSKDMNSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3/c1-4-7-8-10(9-12)11(13-5-2)14-6-3/h9-11H,4-8H2,1-3H3.
What are the key properties of 2-(diethoxymethyl)hexanal?
2-(diethoxymethyl)hexanal has a molecular weight of 202.29 g/mol, XLogP of 2.39, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethoxymethyl)hexanal is sourced from PubChem (CID 12794207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).