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

C20H35NO — CID 174893210

IUPAC3,7-dimethyloct-6-enal;3,7-dimethyloct-6-enenitrile
SMILESCC(C)=CCCC(C)CC#N.CC(C)=CCCC(C)CC=O
InChIInChI=1S/C10H17N.C10H18O/c2*1-9(2)5-4-6-10(3)7-8-11/h5,10H,4,6-7H2,1-3H3;5,8,10H,4,6-7H2,1-3H3
InChIKeyFEULPMJSMDZSKE-UHFFFAOYSA-N
MW305.51 g/mol
LogP6.24
Rot. Bonds9

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

3,7-dimethyloct-6-enal;3,7-dimethyloct-6-enenitrile (PubChem CID 174893210) has the molecular formula C20H35NO and a molecular weight of 305.51 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enal;3,7-dimethyloct-6-enenitrile.

Molecular Properties

Compound Name3,7-dimethyloct-6-enal;3,7-dimethyloct-6-enenitrile
PubChem CID174893210
Molecular FormulaC20H35NO
Molecular Weight305.51 g/mol
Exact Mass305.27
IUPAC Name3,7-dimethyloct-6-enal;3,7-dimethyloct-6-enenitrile
SMILESCC(C)=CCCC(C)CC#N.CC(C)=CCCC(C)CC=O
InChIInChI=1S/C10H17N.C10H18O/c2*1-9(2)5-4-6-10(3)7-8-11/h5,10H,4,6-7H2,1-3H3;5,8,10H,4,6-7H2,1-3H3
InChIKeyFEULPMJSMDZSKE-UHFFFAOYSA-N
XLogP6.24
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.51
LogP ≤ 56.24
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'}

Analyze 3,7-dimethyloct-6-enal;3,7-dimethyloct-6-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,7-dimethyloct-6-enenitrile
CID 89052536
CID 59967777
CID 59967777
benzaldehyde;3,7-dimethyloct-6-enal
CID 87489443
(3S)-3-methylhexanedial
CID 129384452
2-hydroxy-4,8-dimethylnon-7-enenitrile
CID 59050259
(6Z)-3,7-dimethylundeca-6,10-dienal
CID 175255788
(1E)-1-chloro-4,8-dimethylnona-1,7-diene
CID 138971565
(4R)-4,8-dimethyl-1,1-bis(methylsulfanyl)nona-1,7-diene
CID 11299561
[(1E)-1-[hydroxy(methyl)phosphoryl]-4,8-dimethylnona-1,7-dienyl]phosphonic acid
CID 91929109
3,7-dimethyloct-6-enyl thiocyanate
CID 119088419
[(4R)-4,8-dimethylnon-7-en-1-ynyl]-trimethylsilane
CID 11390445
6,10-dimethylundec-9-ene-2,3-dione
CID 91218155

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloct-6-enal;3,7-dimethyloct-6-enenitrile?
The IUPAC name of 3,7-dimethyloct-6-enal;3,7-dimethyloct-6-enenitrile (CID 174893210) is 3,7-dimethyloct-6-enal;3,7-dimethyloct-6-enenitrile.
What is the SMILES notation for 3,7-dimethyloct-6-enal;3,7-dimethyloct-6-enenitrile?
The canonical SMILES for 3,7-dimethyloct-6-enal;3,7-dimethyloct-6-enenitrile is CC(C)=CCCC(C)CC#N.CC(C)=CCCC(C)CC=O.
What is the InChIKey of 3,7-dimethyloct-6-enal;3,7-dimethyloct-6-enenitrile?
The InChIKey is FEULPMJSMDZSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N.C10H18O/c2*1-9(2)5-4-6-10(3)7-8-11/h5,10H,4,6-7H2,1-3H3;5,8,10H,4,6-7H2,1-3H3.
What are the key properties of 3,7-dimethyloct-6-enal;3,7-dimethyloct-6-enenitrile?
3,7-dimethyloct-6-enal;3,7-dimethyloct-6-enenitrile has a molecular weight of 305.51 g/mol, XLogP of 6.24, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloct-6-enal;3,7-dimethyloct-6-enenitrile is sourced from PubChem (CID 174893210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).