6-methylhepta-2,6-dienal

C8H12O — CID 54465037

IUPAC6-methylhepta-2,6-dienal
SMILESC=C(C)CCC=CC=O
InChIInChI=1S/C8H12O/c1-8(2)6-4-3-5-7-9/h3,5,7H,1,4,6H2,2H3
InChIKeyXEFZHLMCVVVTPL-UHFFFAOYSA-N
MW124.18 g/mol
LogP2.10
Rot. Bonds4

About 6-methylhepta-2,6-dienal

6-methylhepta-2,6-dienal (PubChem CID 54465037) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is 6-methylhepta-2,6-dienal.

Molecular Properties

Compound Name6-methylhepta-2,6-dienal
PubChem CID54465037
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name6-methylhepta-2,6-dienal
SMILESC=C(C)CCC=CC=O
InChIInChI=1S/C8H12O/c1-8(2)6-4-3-5-7-9/h3,5,7H,1,4,6H2,2H3
InChIKeyXEFZHLMCVVVTPL-UHFFFAOYSA-N
XLogP2.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 52.10
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methylhepta-2,6-dienal?
The IUPAC name of 6-methylhepta-2,6-dienal (CID 54465037) is 6-methylhepta-2,6-dienal.
What is the SMILES notation for 6-methylhepta-2,6-dienal?
The canonical SMILES for 6-methylhepta-2,6-dienal is C=C(C)CCC=CC=O.
What is the InChIKey of 6-methylhepta-2,6-dienal?
The InChIKey is XEFZHLMCVVVTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O/c1-8(2)6-4-3-5-7-9/h3,5,7H,1,4,6H2,2H3.
What are the key properties of 6-methylhepta-2,6-dienal?
6-methylhepta-2,6-dienal has a molecular weight of 124.18 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylhepta-2,6-dienal is sourced from PubChem (CID 54465037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).