4,6-dimethyloct-4-enal

C10H18O — CID 71411187

IUPAC4,6-dimethyloct-4-enal
SMILESCCC(C)C=C(C)CCC=O
InChIInChI=1S/C10H18O/c1-4-9(2)8-10(3)6-5-7-11/h7-9H,4-6H2,1-3H3
InChIKeyQSBNJQJOEDXJSF-UHFFFAOYSA-N
MW154.25 g/mol
LogP2.96
Rot. Bonds5

About 4,6-dimethyloct-4-enal

4,6-dimethyloct-4-enal (PubChem CID 71411187) has the molecular formula C10H18O and a molecular weight of 154.25 g/mol. Its IUPAC name is 4,6-dimethyloct-4-enal.

Molecular Properties

Compound Name4,6-dimethyloct-4-enal
PubChem CID71411187
Molecular FormulaC10H18O
Molecular Weight154.25 g/mol
Exact Mass154.14
IUPAC Name4,6-dimethyloct-4-enal
SMILESCCC(C)C=C(C)CCC=O
InChIInChI=1S/C10H18O/c1-4-9(2)8-10(3)6-5-7-11/h7-9H,4-6H2,1-3H3
InChIKeyQSBNJQJOEDXJSF-UHFFFAOYSA-N
XLogP2.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.25
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E,5S)-3,5-dimethylhept-3-ene
CID 25021557
(E,3S)-3,5-dimethylnon-4-enal
CID 100974703
(4R)-2,4-dimethylhex-2-ene
CID 142611901
(E)-2,4-dimethyl-N-propylhex-2-en-1-amine
CID 79340919
(6E)-8-ethyl-2,6-dimethyldeca-2,6-diene
CID 174724877
(Z)-6-[tert-butyl(dimethyl)silyl]oxy-4-methylnon-4-en-8-ynal
CID 132503854
(E)-3,5-dimethyloct-4-enoic acid
CID 155169082
(Z)-4-methyl-2-propan-2-ylhex-2-enal
CID 18325953
1-fluoro-2,4-dimethylhept-3-ene
CID 155390379
(Z)-8-hydroxy-4,8,9-trimethyldec-4-enal
CID 156834915
ethyl 2,6-dimethyl-9-oxonon-5-enoate
CID 165357841
(3E)-2-hydroxy-4,8-dimethylnona-3,7-dienal
CID 6433322

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyloct-4-enal?
The IUPAC name of 4,6-dimethyloct-4-enal (CID 71411187) is 4,6-dimethyloct-4-enal.
What is the SMILES notation for 4,6-dimethyloct-4-enal?
The canonical SMILES for 4,6-dimethyloct-4-enal is CCC(C)C=C(C)CCC=O.
What is the InChIKey of 4,6-dimethyloct-4-enal?
The InChIKey is QSBNJQJOEDXJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O/c1-4-9(2)8-10(3)6-5-7-11/h7-9H,4-6H2,1-3H3.
What are the key properties of 4,6-dimethyloct-4-enal?
4,6-dimethyloct-4-enal has a molecular weight of 154.25 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyloct-4-enal is sourced from PubChem (CID 71411187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).