2,2-dimethylhex-5-enal

C8H14O — CID 10329300

IUPAC2,2-dimethylhex-5-enal
SMILESC=CCCC(C)(C)C=O
InChIInChI=1S/C8H14O/c1-4-5-6-8(2,3)7-9/h4,7H,1,5-6H2,2-3H3
InChIKeyKGRGYLRBOKDMAX-UHFFFAOYSA-N
MW126.20 g/mol
LogP2.18
Rot. Bonds4

About 2,2-dimethylhex-5-enal

2,2-dimethylhex-5-enal (PubChem CID 10329300) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is 2,2-dimethylhex-5-enal.

Molecular Properties

Compound Name2,2-dimethylhex-5-enal
PubChem CID10329300
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name2,2-dimethylhex-5-enal
SMILESC=CCCC(C)(C)C=O
InChIInChI=1S/C8H14O/c1-4-5-6-8(2,3)7-9/h4,7H,1,5-6H2,2-3H3
InChIKeyKGRGYLRBOKDMAX-UHFFFAOYSA-N
XLogP2.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 52.18
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

2,2-Dimethylpent-4-enal
CID 79636
1-Methyl-3-cyclohexene-1-carbaldehyde
CID 565407
3,3-Dimethylhex-5-enal
CID 11062394
(S)-4-Methylhex-5-enal
CID 11029793
(R)-4-Methylhex-5-enal
CID 13755667
5-Heptenal, 2,2,6-trimethyl-
CID 104140
4-Methylhex-5-enal
CID 3017390
5,5-Dimethyl-4-methylidenehexanal
CID 10986319
Acrolein, 2-neopentyl-
CID 545176
(2S)-2-methylhept-6-enal
CID 11789219
2-Methylhex-5-enal
CID 13791911
2,2,3-Trimethylpent-4-enal
CID 522279

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylhex-5-enal?
The IUPAC name of 2,2-dimethylhex-5-enal (CID 10329300) is 2,2-dimethylhex-5-enal.
What is the SMILES notation for 2,2-dimethylhex-5-enal?
The canonical SMILES for 2,2-dimethylhex-5-enal is C=CCCC(C)(C)C=O.
What is the InChIKey of 2,2-dimethylhex-5-enal?
The InChIKey is KGRGYLRBOKDMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O/c1-4-5-6-8(2,3)7-9/h4,7H,1,5-6H2,2-3H3.
What are the key properties of 2,2-dimethylhex-5-enal?
2,2-dimethylhex-5-enal has a molecular weight of 126.20 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylhex-5-enal is sourced from PubChem (CID 10329300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).