3,7-dimethyloct-6-enyl 4-methylsulfanylbutanoate

C15H28O2S — CID 15597031

IUPAC3,7-dimethyloct-6-enyl 4-methylsulfanylbutanoate
SMILESCSCCCC(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C15H28O2S/c1-13(2)7-5-8-14(3)10-11-17-15(16)9-6-12-18-4/h7,14H,5-6,8-12H2,1-4H3
InChIKeyXEWAKXMYEOGMLW-UHFFFAOYSA-N
MW272.45 g/mol
LogP4.45
Rot. Bonds10

About 3,7-dimethyloct-6-enyl 4-methylsulfanylbutanoate

3,7-dimethyloct-6-enyl 4-methylsulfanylbutanoate (PubChem CID 15597031) has the molecular formula C15H28O2S and a molecular weight of 272.45 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enyl 4-methylsulfanylbutanoate.

Molecular Properties

Compound Name3,7-dimethyloct-6-enyl 4-methylsulfanylbutanoate
PubChem CID15597031
Molecular FormulaC15H28O2S
Molecular Weight272.45 g/mol
Exact Mass272.18
IUPAC Name3,7-dimethyloct-6-enyl 4-methylsulfanylbutanoate
SMILESCSCCCC(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C15H28O2S/c1-13(2)7-5-8-14(3)10-11-17-15(16)9-6-12-18-4/h7,14H,5-6,8-12H2,1-4H3
InChIKeyXEWAKXMYEOGMLW-UHFFFAOYSA-N
XLogP4.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.45
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-enyl 4-methylsulfanylbutanoate?
The IUPAC name of 3,7-dimethyloct-6-enyl 4-methylsulfanylbutanoate (CID 15597031) is 3,7-dimethyloct-6-enyl 4-methylsulfanylbutanoate.
What is the SMILES notation for 3,7-dimethyloct-6-enyl 4-methylsulfanylbutanoate?
The canonical SMILES for 3,7-dimethyloct-6-enyl 4-methylsulfanylbutanoate is CSCCCC(=O)OCCC(C)CCC=C(C)C.
What is the InChIKey of 3,7-dimethyloct-6-enyl 4-methylsulfanylbutanoate?
The InChIKey is XEWAKXMYEOGMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2S/c1-13(2)7-5-8-14(3)10-11-17-15(16)9-6-12-18-4/h7,14H,5-6,8-12H2,1-4H3.
What are the key properties of 3,7-dimethyloct-6-enyl 4-methylsulfanylbutanoate?
3,7-dimethyloct-6-enyl 4-methylsulfanylbutanoate has a molecular weight of 272.45 g/mol, XLogP of 4.45, 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-enyl 4-methylsulfanylbutanoate is sourced from PubChem (CID 15597031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).