(4E,7Z)-2,8-dimethyldeca-4,7,9-trienal

C12H18O — CID 88838663

IUPAC(4E,7Z)-2,8-dimethyldeca-4,7,9-trienal
SMILESC=C/C(C)=C\C/C=C/CC(C)C=O
InChIInChI=1S/C12H18O/c1-4-11(2)8-6-5-7-9-12(3)10-13/h4-5,7-8,10,12H,1,6,9H2,2-3H3/b7-5+,11-8-
InChIKeyIIEMAOKXCMALOS-BFPPUAHJSA-N
MW178.27 g/mol
LogP3.29
Rot. Bonds6

About (4E,7Z)-2,8-dimethyldeca-4,7,9-trienal

(4E,7Z)-2,8-dimethyldeca-4,7,9-trienal (PubChem CID 88838663) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is (4E,7Z)-2,8-dimethyldeca-4,7,9-trienal.

Molecular Properties

Compound Name(4E,7Z)-2,8-dimethyldeca-4,7,9-trienal
PubChem CID88838663
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name(4E,7Z)-2,8-dimethyldeca-4,7,9-trienal
SMILESC=C/C(C)=C\C/C=C/CC(C)C=O
InChIInChI=1S/C12H18O/c1-4-11(2)8-6-5-7-9-12(3)10-13/h4-5,7-8,10,12H,1,6,9H2,2-3H3/b7-5+,11-8-
InChIKeyIIEMAOKXCMALOS-BFPPUAHJSA-N
XLogP3.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 53.29
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 (4E,7Z)-2,8-dimethyldeca-4,7,9-trienal?
The IUPAC name of (4E,7Z)-2,8-dimethyldeca-4,7,9-trienal (CID 88838663) is (4E,7Z)-2,8-dimethyldeca-4,7,9-trienal.
What is the SMILES notation for (4E,7Z)-2,8-dimethyldeca-4,7,9-trienal?
The canonical SMILES for (4E,7Z)-2,8-dimethyldeca-4,7,9-trienal is C=C/C(C)=C\C/C=C/CC(C)C=O.
What is the InChIKey of (4E,7Z)-2,8-dimethyldeca-4,7,9-trienal?
The InChIKey is IIEMAOKXCMALOS-BFPPUAHJSA-N. The full InChI is InChI=1S/C12H18O/c1-4-11(2)8-6-5-7-9-12(3)10-13/h4-5,7-8,10,12H,1,6,9H2,2-3H3/b7-5+,11-8-.
What are the key properties of (4E,7Z)-2,8-dimethyldeca-4,7,9-trienal?
(4E,7Z)-2,8-dimethyldeca-4,7,9-trienal has a molecular weight of 178.27 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,7Z)-2,8-dimethyldeca-4,7,9-trienal is sourced from PubChem (CID 88838663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).