3,4-dimethylidenehexanedial

C8H10O2 — CID 5323603

IUPAC3,4-dimethylidenehexanedial
SMILESC=C(CC=O)C(=C)CC=O
InChIInChI=1S/C8H10O2/c1-7(3-5-9)8(2)4-6-10/h5-6H,1-4H2
InChIKeyDJOQBMLHQUMHOC-UHFFFAOYSA-N
MW138.17 g/mol
LogP1.28
Rot. Bonds5

About 3,4-dimethylidenehexanedial

3,4-dimethylidenehexanedial (PubChem CID 5323603) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is 3,4-dimethylidenehexanedial.

Molecular Properties

Compound Name3,4-dimethylidenehexanedial
PubChem CID5323603
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name3,4-dimethylidenehexanedial
SMILESC=C(CC=O)C(=C)CC=O
InChIInChI=1S/C8H10O2/c1-7(3-5-9)8(2)4-6-10/h5-6H,1-4H2
InChIKeyDJOQBMLHQUMHOC-UHFFFAOYSA-N
XLogP1.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

InChI=1/C9H12O/c1-4-5-8(2)9(3)6-7-10/h4,7H,1-3,5-6H
CID 5323602
5-Methyl-5-hexenal
CID 12731635
4-Methylidenehexanal
CID 66039738
Butylene acrolein
CID 129673436
3-Ethenylidenehept-6-enal
CID 11768636
4-Methyl-3-methylidenepent-4-enal
CID 11815307
2-Methylidenehexanedial
CID 12113253
5-Methylideneheptanal
CID 13947411
6-Methyl-2-oxohept-6-enal
CID 20541567
2,6-Dimethylideneheptanedial
CID 20547028
3-Methylideneheptanal
CID 20565056
2-Methylideneoctanedial
CID 85982262

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylidenehexanedial?
The IUPAC name of 3,4-dimethylidenehexanedial (CID 5323603) is 3,4-dimethylidenehexanedial.
What is the SMILES notation for 3,4-dimethylidenehexanedial?
The canonical SMILES for 3,4-dimethylidenehexanedial is C=C(CC=O)C(=C)CC=O.
What is the InChIKey of 3,4-dimethylidenehexanedial?
The InChIKey is DJOQBMLHQUMHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2/c1-7(3-5-9)8(2)4-6-10/h5-6H,1-4H2.
What are the key properties of 3,4-dimethylidenehexanedial?
3,4-dimethylidenehexanedial has a molecular weight of 138.17 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylidenehexanedial is sourced from PubChem (CID 5323603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).