3,7-dimethylocta-3,6-dienyl 3-methylbutanoate

C15H26O2 — CID 7982

IUPAC3,7-dimethylocta-3,6-dienyl 3-methylbutanoate
SMILESCC(C)=CCC=C(C)CCOC(=O)CC(C)C
InChIInChI=1S/C15H26O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7-8,13H,6,9-11H2,1-5H3
InChIKeyBBEADJUJSGDTDD-UHFFFAOYSA-N
MW238.37 g/mol
LogP4.27
Rot. Bonds7

About 3,7-dimethylocta-3,6-dienyl 3-methylbutanoate

3,7-dimethylocta-3,6-dienyl 3-methylbutanoate (PubChem CID 7982) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is 3,7-dimethylocta-3,6-dienyl 3-methylbutanoate.

Molecular Properties

Compound Name3,7-dimethylocta-3,6-dienyl 3-methylbutanoate
PubChem CID7982
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name3,7-dimethylocta-3,6-dienyl 3-methylbutanoate
SMILESCC(C)=CCC=C(C)CCOC(=O)CC(C)C
InChIInChI=1S/C15H26O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7-8,13H,6,9-11H2,1-5H3
InChIKeyBBEADJUJSGDTDD-UHFFFAOYSA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,7-dimethylocta-3,6-dienyl 3-methylbutanoate 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

Hexenyl isobutanoate, (3Z)-
CID 5352539
cis-3-Hexenyl butanoate
CID 5352438
3-Hexenyl 2-methylbutyrate, (3Z)-
CID 5365069
3-Hexenyl isovalerate, (3Z)-
CID 5367681
Neryl isovalerate
CID 6429039
Geranyl 2-methylbutyrate
CID 6437648
Geranyl isovalerate
CID 5362830
3-Hexenyl 2-methylbutyrate
CID 61467
3-Pentenoic acid, 4-methyl-, ethyl ester
CID 3014523
Butanoic acid, 3-methyl-, 3-hexenyl ester
CID 37065
3-Hexenyl butyrate, (3E)-
CID 5352331
3-Methyl-3-butenyl butanoate
CID 6429316

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylocta-3,6-dienyl 3-methylbutanoate?
The IUPAC name of 3,7-dimethylocta-3,6-dienyl 3-methylbutanoate (CID 7982) is 3,7-dimethylocta-3,6-dienyl 3-methylbutanoate.
What is the SMILES notation for 3,7-dimethylocta-3,6-dienyl 3-methylbutanoate?
The canonical SMILES for 3,7-dimethylocta-3,6-dienyl 3-methylbutanoate is CC(C)=CCC=C(C)CCOC(=O)CC(C)C.
What is the InChIKey of 3,7-dimethylocta-3,6-dienyl 3-methylbutanoate?
The InChIKey is BBEADJUJSGDTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7-8,13H,6,9-11H2,1-5H3.
What are the key properties of 3,7-dimethylocta-3,6-dienyl 3-methylbutanoate?
3,7-dimethylocta-3,6-dienyl 3-methylbutanoate has a molecular weight of 238.37 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylocta-3,6-dienyl 3-methylbutanoate is sourced from PubChem (CID 7982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).