3,4-diethylhexanal

C10H20O — CID 141064811

IUPAC3,4-diethylhexanal
SMILESCCC(CC)C(CC)CC=O
InChIInChI=1S/C10H20O/c1-4-9(5-2)10(6-3)7-8-11/h8-10H,4-7H2,1-3H3
InChIKeyXSPLGZKIRBVCEJ-UHFFFAOYSA-N
MW156.27 g/mol
LogP3.04
Rot. Bonds6

About 3,4-diethylhexanal

3,4-diethylhexanal (PubChem CID 141064811) has the molecular formula C10H20O and a molecular weight of 156.27 g/mol. Its IUPAC name is 3,4-diethylhexanal.

Molecular Properties

Compound Name3,4-diethylhexanal
PubChem CID141064811
Molecular FormulaC10H20O
Molecular Weight156.27 g/mol
Exact Mass156.15
IUPAC Name3,4-diethylhexanal
SMILESCCC(CC)C(CC)CC=O
InChIInChI=1S/C10H20O/c1-4-9(5-2)10(6-3)7-8-11/h8-10H,4-7H2,1-3H3
InChIKeyXSPLGZKIRBVCEJ-UHFFFAOYSA-N
XLogP3.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.27
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-diethylhexanal?
The IUPAC name of 3,4-diethylhexanal (CID 141064811) is 3,4-diethylhexanal.
What is the SMILES notation for 3,4-diethylhexanal?
The canonical SMILES for 3,4-diethylhexanal is CCC(CC)C(CC)CC=O.
What is the InChIKey of 3,4-diethylhexanal?
The InChIKey is XSPLGZKIRBVCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O/c1-4-9(5-2)10(6-3)7-8-11/h8-10H,4-7H2,1-3H3.
What are the key properties of 3,4-diethylhexanal?
3,4-diethylhexanal has a molecular weight of 156.27 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethylhexanal is sourced from PubChem (CID 141064811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).