2,2-dimethyloct-4-enal

C10H18O — CID 557797

IUPAC2,2-dimethyloct-4-enal
SMILESCCCC=CCC(C)(C)C=O
InChIInChI=1S/C10H18O/c1-4-5-6-7-8-10(2,3)9-11/h6-7,9H,4-5,8H2,1-3H3
InChIKeyKJMOZEKUWDAGLL-UHFFFAOYSA-N
MW154.25 g/mol
LogP2.96
Rot. Bonds5

About 2,2-dimethyloct-4-enal

2,2-dimethyloct-4-enal (PubChem CID 557797) has the molecular formula C10H18O and a molecular weight of 154.25 g/mol. Its IUPAC name is 2,2-dimethyloct-4-enal.

Molecular Properties

Compound Name2,2-dimethyloct-4-enal
PubChem CID557797
Molecular FormulaC10H18O
Molecular Weight154.25 g/mol
Exact Mass154.14
IUPAC Name2,2-dimethyloct-4-enal
SMILESCCCC=CCC(C)(C)C=O
InChIInChI=1S/C10H18O/c1-4-5-6-7-8-10(2,3)9-11/h6-7,9H,4-5,8H2,1-3H3
InChIKeyKJMOZEKUWDAGLL-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

(4Z,8E)-dodeca-4,8-diene
CID 12576906
(4E,8E)-dodeca-4,8-diene
CID 12576905
ethane;(E)-oct-4-ene
CID 142055407
2,2-dimethylpentanedial
CID 15009267
(E)-3-methyldec-6-en-3-ol
CID 20571537
(5E)-3,3-dimethyltrideca-1,5-diene
CID 15646578
(6E)-4-methyl-4-nitrodeca-1,6-diene
CID 102590751
(4Z,7Z,10Z,13Z)-heptadeca-4,7,10,13-tetraene
CID 10473036
2-[[(E)-5,5-dimethyl-6-oxohex-2-enyl]-propylamino]-N-propylacetamide
CID 163825180
(E)-octadec-14-enal
CID 5367669
(E)-2,2-dimethylhept-3-ene
CID 5352650
(E)-hex-2-enal
CID 158800846

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyloct-4-enal?
The IUPAC name of 2,2-dimethyloct-4-enal (CID 557797) is 2,2-dimethyloct-4-enal.
What is the SMILES notation for 2,2-dimethyloct-4-enal?
The canonical SMILES for 2,2-dimethyloct-4-enal is CCCC=CCC(C)(C)C=O.
What is the InChIKey of 2,2-dimethyloct-4-enal?
The InChIKey is KJMOZEKUWDAGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O/c1-4-5-6-7-8-10(2,3)9-11/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of 2,2-dimethyloct-4-enal?
2,2-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 2,2-dimethyloct-4-enal is sourced from PubChem (CID 557797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).