4,5-dimethylhex-4-enal

C8H14O — CID 15151927

IUPAC4,5-dimethylhex-4-enal
SMILESCC(C)=C(C)CCC=O
InChIInChI=1S/C8H14O/c1-7(2)8(3)5-4-6-9/h6H,4-5H2,1-3H3
InChIKeyHCQDGJIBLNNDBW-UHFFFAOYSA-N
MW126.20 g/mol
LogP2.32
Rot. Bonds3

About 4,5-dimethylhex-4-enal

4,5-dimethylhex-4-enal (PubChem CID 15151927) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is 4,5-dimethylhex-4-enal.

Molecular Properties

Compound Name4,5-dimethylhex-4-enal
PubChem CID15151927
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name4,5-dimethylhex-4-enal
SMILESCC(C)=C(C)CCC=O
InChIInChI=1S/C8H14O/c1-7(2)8(3)5-4-6-9/h6H,4-5H2,1-3H3
InChIKeyHCQDGJIBLNNDBW-UHFFFAOYSA-N
XLogP2.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 52.32
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

5,9-Dimethyl-4,8-decadienal
CID 101854
6-Methylhept-5-enal
CID 11586306
5,9-Dimethyl-4,8-decadienal, (4E)-
CID 5365877
6-Methyl-2-methylidenehept-5-enal
CID 23286489
(~{E})-4-methylnon-4-enedial
CID 155804531
(E)-4-methylhex-4-enal
CID 14321356
3,7,11-Trimethyldodeca-3,6,10-trienal
CID 53882201
4-Methyl-5-oxopent-4-enal
CID 54190842
4-Methyl-4-octene-1,8-dial
CID 123373259
5,9-Dimethyl-4,8-decadienal, (4Z)-
CID 6436881
6,7-Dimethyloct-6-enal
CID 13486172
(5E)-6,10-dimethylundeca-5,9-dienal
CID 14378552

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethylhex-4-enal?
The IUPAC name of 4,5-dimethylhex-4-enal (CID 15151927) is 4,5-dimethylhex-4-enal.
What is the SMILES notation for 4,5-dimethylhex-4-enal?
The canonical SMILES for 4,5-dimethylhex-4-enal is CC(C)=C(C)CCC=O.
What is the InChIKey of 4,5-dimethylhex-4-enal?
The InChIKey is HCQDGJIBLNNDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O/c1-7(2)8(3)5-4-6-9/h6H,4-5H2,1-3H3.
What are the key properties of 4,5-dimethylhex-4-enal?
4,5-dimethylhex-4-enal has a molecular weight of 126.20 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethylhex-4-enal is sourced from PubChem (CID 15151927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).