3,4-dimethylidenehept-6-enal

C9H12O — CID 5323602

IUPAC3,4-dimethylidenehept-6-enal
SMILESC=CCC(=C)C(=C)CC=O
InChIInChI=1S/C9H12O/c1-4-5-8(2)9(3)6-7-10/h4,7H,1-3,5-6H2
InChIKeyMKBHRDBMWYGXJZ-UHFFFAOYSA-N
MW136.19 g/mol
LogP2.26
Rot. Bonds5

About 3,4-dimethylidenehept-6-enal

3,4-dimethylidenehept-6-enal (PubChem CID 5323602) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is 3,4-dimethylidenehept-6-enal.

Molecular Properties

Compound Name3,4-dimethylidenehept-6-enal
PubChem CID5323602
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name3,4-dimethylidenehept-6-enal
SMILESC=CCC(=C)C(=C)CC=O
InChIInChI=1S/C9H12O/c1-4-5-8(2)9(3)6-7-10/h4,7H,1-3,5-6H2
InChIKeyMKBHRDBMWYGXJZ-UHFFFAOYSA-N
XLogP2.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 52.26
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylidenehept-6-enal?
The IUPAC name of 3,4-dimethylidenehept-6-enal (CID 5323602) is 3,4-dimethylidenehept-6-enal.
What is the SMILES notation for 3,4-dimethylidenehept-6-enal?
The canonical SMILES for 3,4-dimethylidenehept-6-enal is C=CCC(=C)C(=C)CC=O.
What is the InChIKey of 3,4-dimethylidenehept-6-enal?
The InChIKey is MKBHRDBMWYGXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O/c1-4-5-8(2)9(3)6-7-10/h4,7H,1-3,5-6H2.
What are the key properties of 3,4-dimethylidenehept-6-enal?
3,4-dimethylidenehept-6-enal has a molecular weight of 136.19 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylidenehept-6-enal is sourced from PubChem (CID 5323602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).