3,7-dimethyloct-6-enal;3-methylbutyl butanoate

C19H36O3 — CID 175974378

IUPAC3,7-dimethyloct-6-enal;3-methylbutyl butanoate
SMILESCC(C)=CCCC(C)CC=O.CCCC(=O)OCCC(C)C
InChIInChI=1S/C10H18O.C9H18O2/c1-9(2)5-4-6-10(3)7-8-11;1-4-5-9(10)11-7-6-8(2)3/h5,8,10H,4,6-7H2,1-3H3;8H,4-7H2,1-3H3
InChIKeyYQYRQCSQWJGENY-UHFFFAOYSA-N
MW312.49 g/mol
LogP5.33
Rot. Bonds10

About 3,7-dimethyloct-6-enal;3-methylbutyl butanoate

3,7-dimethyloct-6-enal;3-methylbutyl butanoate (PubChem CID 175974378) has the molecular formula C19H36O3 and a molecular weight of 312.49 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enal;3-methylbutyl butanoate.

Molecular Properties

Compound Name3,7-dimethyloct-6-enal;3-methylbutyl butanoate
PubChem CID175974378
Molecular FormulaC19H36O3
Molecular Weight312.49 g/mol
Exact Mass312.27
IUPAC Name3,7-dimethyloct-6-enal;3-methylbutyl butanoate
SMILESCC(C)=CCCC(C)CC=O.CCCC(=O)OCCC(C)C
InChIInChI=1S/C10H18O.C9H18O2/c1-9(2)5-4-6-10(3)7-8-11;1-4-5-9(10)11-7-6-8(2)3/h5,8,10H,4,6-7H2,1-3H3;8H,4-7H2,1-3H3
InChIKeyYQYRQCSQWJGENY-UHFFFAOYSA-N
XLogP5.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.49
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-dimethyloct-6-enal;3-methylbutyl butanoate?
The IUPAC name of 3,7-dimethyloct-6-enal;3-methylbutyl butanoate (CID 175974378) is 3,7-dimethyloct-6-enal;3-methylbutyl butanoate.
What is the SMILES notation for 3,7-dimethyloct-6-enal;3-methylbutyl butanoate?
The canonical SMILES for 3,7-dimethyloct-6-enal;3-methylbutyl butanoate is CC(C)=CCCC(C)CC=O.CCCC(=O)OCCC(C)C.
What is the InChIKey of 3,7-dimethyloct-6-enal;3-methylbutyl butanoate?
The InChIKey is YQYRQCSQWJGENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O.C9H18O2/c1-9(2)5-4-6-10(3)7-8-11;1-4-5-9(10)11-7-6-8(2)3/h5,8,10H,4,6-7H2,1-3H3;8H,4-7H2,1-3H3.
What are the key properties of 3,7-dimethyloct-6-enal;3-methylbutyl butanoate?
3,7-dimethyloct-6-enal;3-methylbutyl butanoate has a molecular weight of 312.49 g/mol, XLogP of 5.33, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloct-6-enal;3-methylbutyl butanoate is sourced from PubChem (CID 175974378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).