3,7-dimethylocta-2,4,6-trienal

C10H14O — CID 54348427

IUPAC3,7-dimethylocta-2,4,6-trienal
SMILESCC(C)=CC=CC(C)=CC=O
InChIInChI=1S/C10H14O/c1-9(2)5-4-6-10(3)7-8-11/h4-8H,1-3H3
InChIKeyUDYGWSPUYSRWRN-UHFFFAOYSA-N
MW150.22 g/mol
LogP2.65
Rot. Bonds3

About 3,7-dimethylocta-2,4,6-trienal

3,7-dimethylocta-2,4,6-trienal (PubChem CID 54348427) has the molecular formula C10H14O and a molecular weight of 150.22 g/mol. Its IUPAC name is 3,7-dimethylocta-2,4,6-trienal.

Molecular Properties

Compound Name3,7-dimethylocta-2,4,6-trienal
PubChem CID54348427
Molecular FormulaC10H14O
Molecular Weight150.22 g/mol
Exact Mass150.10
IUPAC Name3,7-dimethylocta-2,4,6-trienal
SMILESCC(C)=CC=CC(C)=CC=O
InChIInChI=1S/C10H14O/c1-9(2)5-4-6-10(3)7-8-11/h4-8H,1-3H3
InChIKeyUDYGWSPUYSRWRN-UHFFFAOYSA-N
XLogP2.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 52.65
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 3,7-dimethylocta-2,4,6-trienal?
The IUPAC name of 3,7-dimethylocta-2,4,6-trienal (CID 54348427) is 3,7-dimethylocta-2,4,6-trienal.
What is the SMILES notation for 3,7-dimethylocta-2,4,6-trienal?
The canonical SMILES for 3,7-dimethylocta-2,4,6-trienal is CC(C)=CC=CC(C)=CC=O.
What is the InChIKey of 3,7-dimethylocta-2,4,6-trienal?
The InChIKey is UDYGWSPUYSRWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O/c1-9(2)5-4-6-10(3)7-8-11/h4-8H,1-3H3.
What are the key properties of 3,7-dimethylocta-2,4,6-trienal?
3,7-dimethylocta-2,4,6-trienal has a molecular weight of 150.22 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylocta-2,4,6-trienal is sourced from PubChem (CID 54348427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).