2,6-dimethylhepta-2,4-dienal

C9H14O — CID 171535580

IUPAC2,6-dimethylhepta-2,4-dienal
SMILESCC(C=O)=CC=CC(C)C
InChIInChI=1S/C9H14O/c1-8(2)5-4-6-9(3)7-10/h4-8H,1-3H3
InChIKeyBWKXKNXEIXVQJK-UHFFFAOYSA-N
MW138.21 g/mol
LogP2.34
Rot. Bonds3

About 2,6-dimethylhepta-2,4-dienal

2,6-dimethylhepta-2,4-dienal (PubChem CID 171535580) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 2,6-dimethylhepta-2,4-dienal.

Molecular Properties

Compound Name2,6-dimethylhepta-2,4-dienal
PubChem CID171535580
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name2,6-dimethylhepta-2,4-dienal
SMILESCC(C=O)=CC=CC(C)C
InChIInChI=1S/C9H14O/c1-8(2)5-4-6-9(3)7-10/h4-8H,1-3H3
InChIKeyBWKXKNXEIXVQJK-UHFFFAOYSA-N
XLogP2.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylhepta-2,4-dienal?
The IUPAC name of 2,6-dimethylhepta-2,4-dienal (CID 171535580) is 2,6-dimethylhepta-2,4-dienal.
What is the SMILES notation for 2,6-dimethylhepta-2,4-dienal?
The canonical SMILES for 2,6-dimethylhepta-2,4-dienal is CC(C=O)=CC=CC(C)C.
What is the InChIKey of 2,6-dimethylhepta-2,4-dienal?
The InChIKey is BWKXKNXEIXVQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-8(2)5-4-6-9(3)7-10/h4-8H,1-3H3.
What are the key properties of 2,6-dimethylhepta-2,4-dienal?
2,6-dimethylhepta-2,4-dienal has a molecular weight of 138.21 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylhepta-2,4-dienal is sourced from PubChem (CID 171535580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).