2,2-dimethylhexa-3,4-dienal

C8H12O — CID 12527668

IUPAC2,2-dimethylhexa-3,4-dienal
SMILESCC=C=CC(C)(C)C=O
InChIInChI=1S/C8H12O/c1-4-5-6-8(2,3)7-9/h4,6-7H,1-3H3
InChIKeyLQMAQILKCMRWBC-UHFFFAOYSA-N
MW124.18 g/mol
LogP1.94
Rot. Bonds2

About 2,2-dimethylhexa-3,4-dienal

2,2-dimethylhexa-3,4-dienal (PubChem CID 12527668) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is 2,2-dimethylhexa-3,4-dienal.

Molecular Properties

Compound Name2,2-dimethylhexa-3,4-dienal
PubChem CID12527668
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name2,2-dimethylhexa-3,4-dienal
SMILESCC=C=CC(C)(C)C=O
InChIInChI=1S/C8H12O/c1-4-5-6-8(2,3)7-9/h4,6-7H,1-3H3
InChIKeyLQMAQILKCMRWBC-UHFFFAOYSA-N
XLogP1.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5,5,6,6,7,7,7-heptafluorohepta-2,3-diene
CID 139264104
2-amino-3,3-dimethylhepta-4,5-dienenitrile
CID 131115183
alumane;2,2-dimethylpropanal
CID 173462477
tert-butyl penta-2,3-dienoate
CID 102131924
2-methyl-2-sulfanylpropanal
CID 21408508
2,2-dimethylpropanal;methanamine
CID 54475082
(3R)-3-hydroxy-3-phenylhepta-4,5-dien-2-one
CID 101114643
acetaldehyde
CID 158130567
2-tert-butyl-2,3,3-trimethylbutanal
CID 20714170
buta-1,2-dienylsilane
CID 175247842
2-methyl-2-(propan-2-ylamino)propanal
CID 11094648
2-methyl-2-(2-methyl-1-oxopropan-2-yl)peroxypropanal
CID 140995849

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylhexa-3,4-dienal?
The IUPAC name of 2,2-dimethylhexa-3,4-dienal (CID 12527668) is 2,2-dimethylhexa-3,4-dienal.
What is the SMILES notation for 2,2-dimethylhexa-3,4-dienal?
The canonical SMILES for 2,2-dimethylhexa-3,4-dienal is CC=C=CC(C)(C)C=O.
What is the InChIKey of 2,2-dimethylhexa-3,4-dienal?
The InChIKey is LQMAQILKCMRWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O/c1-4-5-6-8(2,3)7-9/h4,6-7H,1-3H3.
What are the key properties of 2,2-dimethylhexa-3,4-dienal?
2,2-dimethylhexa-3,4-dienal has a molecular weight of 124.18 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylhexa-3,4-dienal is sourced from PubChem (CID 12527668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).