3,7-dimethylnon-6-enal

C11H20O — CID 543623

IUPAC3,7-dimethylnon-6-enal
SMILESCCC(C)=CCCC(C)CC=O
InChIInChI=1S/C11H20O/c1-4-10(2)6-5-7-11(3)8-9-12/h6,9,11H,4-5,7-8H2,1-3H3
InChIKeyJFFUZMNCDKUJSH-UHFFFAOYSA-N
MW168.28 g/mol
LogP3.35
Rot. Bonds6

About 3,7-dimethylnon-6-enal

3,7-dimethylnon-6-enal (PubChem CID 543623) has the molecular formula C11H20O and a molecular weight of 168.28 g/mol. Its IUPAC name is 3,7-dimethylnon-6-enal.

Molecular Properties

Compound Name3,7-dimethylnon-6-enal
PubChem CID543623
Molecular FormulaC11H20O
Molecular Weight168.28 g/mol
Exact Mass168.15
IUPAC Name3,7-dimethylnon-6-enal
SMILESCCC(C)=CCCC(C)CC=O
InChIInChI=1S/C11H20O/c1-4-10(2)6-5-7-11(3)8-9-12/h6,9,11H,4-5,7-8H2,1-3H3
InChIKeyJFFUZMNCDKUJSH-UHFFFAOYSA-N
XLogP3.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 53.35
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'}

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylnon-6-enal?
The IUPAC name of 3,7-dimethylnon-6-enal (CID 543623) is 3,7-dimethylnon-6-enal.
What is the SMILES notation for 3,7-dimethylnon-6-enal?
The canonical SMILES for 3,7-dimethylnon-6-enal is CCC(C)=CCCC(C)CC=O.
What is the InChIKey of 3,7-dimethylnon-6-enal?
The InChIKey is JFFUZMNCDKUJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O/c1-4-10(2)6-5-7-11(3)8-9-12/h6,9,11H,4-5,7-8H2,1-3H3.
What are the key properties of 3,7-dimethylnon-6-enal?
3,7-dimethylnon-6-enal has a molecular weight of 168.28 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylnon-6-enal is sourced from PubChem (CID 543623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).