2,6-dimethylideneheptanedial

C9H12O2 — CID 20547028

IUPAC2,6-dimethylideneheptanedial
SMILESC=C(C=O)CCCC(=C)C=O
InChIInChI=1S/C9H12O2/c1-8(6-10)4-3-5-9(2)7-11/h6-7H,1-5H2
InChIKeyVUOGNGRBGKXIPZ-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.67
Rot. Bonds6

About 2,6-dimethylideneheptanedial

2,6-dimethylideneheptanedial (PubChem CID 20547028) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 2,6-dimethylideneheptanedial.

Molecular Properties

Compound Name2,6-dimethylideneheptanedial
PubChem CID20547028
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name2,6-dimethylideneheptanedial
SMILESC=C(C=O)CCCC(=C)C=O
InChIInChI=1S/C9H12O2/c1-8(6-10)4-3-5-9(2)7-11/h6-7H,1-5H2
InChIKeyVUOGNGRBGKXIPZ-UHFFFAOYSA-N
XLogP1.67
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylideneheptanedial?
The IUPAC name of 2,6-dimethylideneheptanedial (CID 20547028) is 2,6-dimethylideneheptanedial.
What is the SMILES notation for 2,6-dimethylideneheptanedial?
The canonical SMILES for 2,6-dimethylideneheptanedial is C=C(C=O)CCCC(=C)C=O.
What is the InChIKey of 2,6-dimethylideneheptanedial?
The InChIKey is VUOGNGRBGKXIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-8(6-10)4-3-5-9(2)7-11/h6-7H,1-5H2.
What are the key properties of 2,6-dimethylideneheptanedial?
2,6-dimethylideneheptanedial has a molecular weight of 152.19 g/mol, XLogP of 1.67, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylideneheptanedial is sourced from PubChem (CID 20547028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).