3-methylnon-4-enal

C10H18O — CID 71401567

IUPAC3-methylnon-4-enal
SMILESCCCCC=CC(C)CC=O
InChIInChI=1S/C10H18O/c1-3-4-5-6-7-10(2)8-9-11/h6-7,9-10H,3-5,8H2,1-2H3
InChIKeyZPHNIPJSRUBRFV-UHFFFAOYSA-N
MW154.25 g/mol
LogP2.96
Rot. Bonds6

About 3-methylnon-4-enal

3-methylnon-4-enal (PubChem CID 71401567) has the molecular formula C10H18O and a molecular weight of 154.25 g/mol. Its IUPAC name is 3-methylnon-4-enal.

Molecular Properties

Compound Name3-methylnon-4-enal
PubChem CID71401567
Molecular FormulaC10H18O
Molecular Weight154.25 g/mol
Exact Mass154.14
IUPAC Name3-methylnon-4-enal
SMILESCCCCC=CC(C)CC=O
InChIInChI=1S/C10H18O/c1-3-4-5-6-7-10(2)8-9-11/h6-7,9-10H,3-5,8H2,1-2H3
InChIKeyZPHNIPJSRUBRFV-UHFFFAOYSA-N
XLogP2.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.25
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylnon-4-enal?
The IUPAC name of 3-methylnon-4-enal (CID 71401567) is 3-methylnon-4-enal.
What is the SMILES notation for 3-methylnon-4-enal?
The canonical SMILES for 3-methylnon-4-enal is CCCCC=CC(C)CC=O.
What is the InChIKey of 3-methylnon-4-enal?
The InChIKey is ZPHNIPJSRUBRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O/c1-3-4-5-6-7-10(2)8-9-11/h6-7,9-10H,3-5,8H2,1-2H3.
What are the key properties of 3-methylnon-4-enal?
3-methylnon-4-enal has a molecular weight of 154.25 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylnon-4-enal is sourced from PubChem (CID 71401567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).