3,7-dimethyloctanal;3,7-dimethyloct-6-enal

C20H38O2 — CID 87588948

IUPAC3,7-dimethyloctanal;3,7-dimethyloct-6-enal
SMILESCC(C)=CCCC(C)CC=O.CC(C)CCCC(C)CC=O
InChIInChI=1S/C10H20O.C10H18O/c2*1-9(2)5-4-6-10(3)7-8-11/h8-10H,4-7H2,1-3H3;5,8,10H,4,6-7H2,1-3H3
InChIKeyZGTJHOPLBRGBGK-UHFFFAOYSA-N
MW310.52 g/mol
LogP6.00
Rot. Bonds11

About 3,7-dimethyloctanal;3,7-dimethyloct-6-enal

3,7-dimethyloctanal;3,7-dimethyloct-6-enal (PubChem CID 87588948) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is 3,7-dimethyloctanal;3,7-dimethyloct-6-enal.

Molecular Properties

Compound Name3,7-dimethyloctanal;3,7-dimethyloct-6-enal
PubChem CID87588948
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Name3,7-dimethyloctanal;3,7-dimethyloct-6-enal
SMILESCC(C)=CCCC(C)CC=O.CC(C)CCCC(C)CC=O
InChIInChI=1S/C10H20O.C10H18O/c2*1-9(2)5-4-6-10(3)7-8-11/h8-10H,4-7H2,1-3H3;5,8,10H,4,6-7H2,1-3H3
InChIKeyZGTJHOPLBRGBGK-UHFFFAOYSA-N
XLogP6.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-dimethyloctanal;3,7-dimethyloct-6-enal?
The IUPAC name of 3,7-dimethyloctanal;3,7-dimethyloct-6-enal (CID 87588948) is 3,7-dimethyloctanal;3,7-dimethyloct-6-enal.
What is the SMILES notation for 3,7-dimethyloctanal;3,7-dimethyloct-6-enal?
The canonical SMILES for 3,7-dimethyloctanal;3,7-dimethyloct-6-enal is CC(C)=CCCC(C)CC=O.CC(C)CCCC(C)CC=O.
What is the InChIKey of 3,7-dimethyloctanal;3,7-dimethyloct-6-enal?
The InChIKey is ZGTJHOPLBRGBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O.C10H18O/c2*1-9(2)5-4-6-10(3)7-8-11/h8-10H,4-7H2,1-3H3;5,8,10H,4,6-7H2,1-3H3.
What are the key properties of 3,7-dimethyloctanal;3,7-dimethyloct-6-enal?
3,7-dimethyloctanal;3,7-dimethyloct-6-enal has a molecular weight of 310.52 g/mol, XLogP of 6.00, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloctanal;3,7-dimethyloct-6-enal is sourced from PubChem (CID 87588948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).