3,7-dimethyloct-6-enyl 2-methyl-2-propylsulfanylpropanoate

C17H32O2S — CID 89362848

IUPAC3,7-dimethyloct-6-enyl 2-methyl-2-propylsulfanylpropanoate
SMILESCCCSC(C)(C)C(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C17H32O2S/c1-7-13-20-17(5,6)16(18)19-12-11-15(4)10-8-9-14(2)3/h9,15H,7-8,10-13H2,1-6H3
InChIKeyGOPMGIMAGKJFDG-UHFFFAOYSA-N
MW300.51 g/mol
LogP5.22
Rot. Bonds10

About 3,7-dimethyloct-6-enyl 2-methyl-2-propylsulfanylpropanoate

3,7-dimethyloct-6-enyl 2-methyl-2-propylsulfanylpropanoate (PubChem CID 89362848) has the molecular formula C17H32O2S and a molecular weight of 300.51 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enyl 2-methyl-2-propylsulfanylpropanoate.

Molecular Properties

Compound Name3,7-dimethyloct-6-enyl 2-methyl-2-propylsulfanylpropanoate
PubChem CID89362848
Molecular FormulaC17H32O2S
Molecular Weight300.51 g/mol
Exact Mass300.21
IUPAC Name3,7-dimethyloct-6-enyl 2-methyl-2-propylsulfanylpropanoate
SMILESCCCSC(C)(C)C(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C17H32O2S/c1-7-13-20-17(5,6)16(18)19-12-11-15(4)10-8-9-14(2)3/h9,15H,7-8,10-13H2,1-6H3
InChIKeyGOPMGIMAGKJFDG-UHFFFAOYSA-N
XLogP5.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.51
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 2-methyl-2-propylsulfanylpropanoate?
The IUPAC name of 3,7-dimethyloct-6-enyl 2-methyl-2-propylsulfanylpropanoate (CID 89362848) is 3,7-dimethyloct-6-enyl 2-methyl-2-propylsulfanylpropanoate.
What is the SMILES notation for 3,7-dimethyloct-6-enyl 2-methyl-2-propylsulfanylpropanoate?
The canonical SMILES for 3,7-dimethyloct-6-enyl 2-methyl-2-propylsulfanylpropanoate is CCCSC(C)(C)C(=O)OCCC(C)CCC=C(C)C.
What is the InChIKey of 3,7-dimethyloct-6-enyl 2-methyl-2-propylsulfanylpropanoate?
The InChIKey is GOPMGIMAGKJFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O2S/c1-7-13-20-17(5,6)16(18)19-12-11-15(4)10-8-9-14(2)3/h9,15H,7-8,10-13H2,1-6H3.
What are the key properties of 3,7-dimethyloct-6-enyl 2-methyl-2-propylsulfanylpropanoate?
3,7-dimethyloct-6-enyl 2-methyl-2-propylsulfanylpropanoate has a molecular weight of 300.51 g/mol, XLogP of 5.22, 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 2-methyl-2-propylsulfanylpropanoate is sourced from PubChem (CID 89362848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).