(3E)-4-methylhexa-3,5-dienal

C7H10O — CID 14431535

IUPAC(3E)-4-methylhexa-3,5-dienal
SMILESC=C/C(C)=C/CC=O
InChIInChI=1S/C7H10O/c1-3-7(2)5-4-6-8/h3,5-6H,1,4H2,2H3/b7-5+
InChIKeyUBNCSFPTYOCELD-FNORWQNLSA-N
MW110.16 g/mol
LogP1.71
Rot. Bonds3

About (3E)-4-methylhexa-3,5-dienal

(3E)-4-methylhexa-3,5-dienal (PubChem CID 14431535) has the molecular formula C7H10O and a molecular weight of 110.16 g/mol. Its IUPAC name is (3E)-4-methylhexa-3,5-dienal.

Molecular Properties

Compound Name(3E)-4-methylhexa-3,5-dienal
PubChem CID14431535
Molecular FormulaC7H10O
Molecular Weight110.16 g/mol
Exact Mass110.07
IUPAC Name(3E)-4-methylhexa-3,5-dienal
SMILESC=C/C(C)=C/CC=O
InChIInChI=1S/C7H10O/c1-3-7(2)5-4-6-8/h3,5-6H,1,4H2,2H3/b7-5+
InChIKeyUBNCSFPTYOCELD-FNORWQNLSA-N
XLogP1.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.16
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-4-methylhexa-3,5-dienal?
The IUPAC name of (3E)-4-methylhexa-3,5-dienal (CID 14431535) is (3E)-4-methylhexa-3,5-dienal.
What is the SMILES notation for (3E)-4-methylhexa-3,5-dienal?
The canonical SMILES for (3E)-4-methylhexa-3,5-dienal is C=C/C(C)=C/CC=O.
What is the InChIKey of (3E)-4-methylhexa-3,5-dienal?
The InChIKey is UBNCSFPTYOCELD-FNORWQNLSA-N. The full InChI is InChI=1S/C7H10O/c1-3-7(2)5-4-6-8/h3,5-6H,1,4H2,2H3/b7-5+.
What are the key properties of (3E)-4-methylhexa-3,5-dienal?
(3E)-4-methylhexa-3,5-dienal has a molecular weight of 110.16 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-methylhexa-3,5-dienal is sourced from PubChem (CID 14431535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).