[(6Z)-3,7,11-trimethyl-9-methylsulfinyldodeca-6,10-dienyl] acetate

C18H32O3S — CID 134928129

IUPAC[(6Z)-3,7,11-trimethyl-9-methylsulfinyldodeca-6,10-dienyl] acetate
SMILESCC(=O)OCCC(C)CC/C=C(/C)CC(C=C(C)C)S(C)=O
InChIInChI=1S/C18H32O3S/c1-14(2)12-18(22(6)20)13-16(4)9-7-8-15(3)10-11-21-17(5)19/h9,12,15,18H,7-8,10-11,13H2,1-6H3/b16-9-
InChIKeySGXGIDFTOSYWQC-SXGWCWSVSA-N
MW328.52 g/mol
LogP4.41
Rot. Bonds10

About [(6Z)-3,7,11-trimethyl-9-methylsulfinyldodeca-6,10-dienyl] acetate

[(6Z)-3,7,11-trimethyl-9-methylsulfinyldodeca-6,10-dienyl] acetate (PubChem CID 134928129) has the molecular formula C18H32O3S and a molecular weight of 328.52 g/mol. Its IUPAC name is [(6Z)-3,7,11-trimethyl-9-methylsulfinyldodeca-6,10-dienyl] acetate.

Molecular Properties

Compound Name[(6Z)-3,7,11-trimethyl-9-methylsulfinyldodeca-6,10-dienyl] acetate
PubChem CID134928129
Molecular FormulaC18H32O3S
Molecular Weight328.52 g/mol
Exact Mass328.21
IUPAC Name[(6Z)-3,7,11-trimethyl-9-methylsulfinyldodeca-6,10-dienyl] acetate
SMILESCC(=O)OCCC(C)CC/C=C(/C)CC(C=C(C)C)S(C)=O
InChIInChI=1S/C18H32O3S/c1-14(2)12-18(22(6)20)13-16(4)9-7-8-15(3)10-11-21-17(5)19/h9,12,15,18H,7-8,10-11,13H2,1-6H3/b16-9-
InChIKeySGXGIDFTOSYWQC-SXGWCWSVSA-N
XLogP4.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.52
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(6Z)-3,7,11-trimethyl-9-methylsulfanyldodeca-6,10-dienyl] acetate
CID 134882503
3,7-Dimethyloct-6-enyl 4-methylsulfanylbutanoate
CID 15597031
3,7-Dimethyloct-6-enyl 2-sulfanylacetate
CID 20195136
3,7-Dimethyloct-6-enyl 2-methyl-2-propylsulfanylpropanoate
CID 89362848
(3-Acetylsulfanyl-3,7-dimethyloct-6-enyl) acetate
CID 118437129
(3,7-Dimethyl-1-sulfanyloct-6-enyl) acetate
CID 118437161
2-Ethylhexyl 3-[2-(4-methylcyclohex-3-en-1-yl)propan-2-ylsulfanyl]propanoate
CID 176571447
2-Ethylhexyl 3-(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate
CID 176571466
Hexyl 3-(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate
CID 176571470
2-Ethylhexyl 3-(1-methyl-4-propan-2-ylcyclohex-3-en-1-yl)sulfanylpropanoate
CID 178071852
2-Ethylhexyl 3-(4-methyl-1-propan-2-ylcyclohex-3-en-1-yl)sulfanylpropanoate
CID 178071857
2-Ethylhexyl 3-(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate
CID 178071858

Frequently Asked Questions

What is the IUPAC name of [(6Z)-3,7,11-trimethyl-9-methylsulfinyldodeca-6,10-dienyl] acetate?
The IUPAC name of [(6Z)-3,7,11-trimethyl-9-methylsulfinyldodeca-6,10-dienyl] acetate (CID 134928129) is [(6Z)-3,7,11-trimethyl-9-methylsulfinyldodeca-6,10-dienyl] acetate.
What is the SMILES notation for [(6Z)-3,7,11-trimethyl-9-methylsulfinyldodeca-6,10-dienyl] acetate?
The canonical SMILES for [(6Z)-3,7,11-trimethyl-9-methylsulfinyldodeca-6,10-dienyl] acetate is CC(=O)OCCC(C)CC/C=C(/C)CC(C=C(C)C)S(C)=O.
What is the InChIKey of [(6Z)-3,7,11-trimethyl-9-methylsulfinyldodeca-6,10-dienyl] acetate?
The InChIKey is SGXGIDFTOSYWQC-SXGWCWSVSA-N. The full InChI is InChI=1S/C18H32O3S/c1-14(2)12-18(22(6)20)13-16(4)9-7-8-15(3)10-11-21-17(5)19/h9,12,15,18H,7-8,10-11,13H2,1-6H3/b16-9-.
What are the key properties of [(6Z)-3,7,11-trimethyl-9-methylsulfinyldodeca-6,10-dienyl] acetate?
[(6Z)-3,7,11-trimethyl-9-methylsulfinyldodeca-6,10-dienyl] acetate has a molecular weight of 328.52 g/mol, XLogP of 4.41, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6Z)-3,7,11-trimethyl-9-methylsulfinyldodeca-6,10-dienyl] acetate is sourced from PubChem (CID 134928129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).