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

C18H32O2S — CID 134882503

IUPAC[(6Z)-3,7,11-trimethyl-9-methylsulfanyldodeca-6,10-dienyl] acetate
SMILESCSC(C=C(C)C)C/C(C)=C\CCC(C)CCOC(C)=O
InChIInChI=1S/C18H32O2S/c1-14(2)12-18(21-6)13-16(4)9-7-8-15(3)10-11-20-17(5)19/h9,12,15,18H,7-8,10-11,13H2,1-6H3/b16-9-
InChIKeyLCIDEYZKUNPDFB-SXGWCWSVSA-N
MW312.52 g/mol
LogP5.39
Rot. Bonds10

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

[(6Z)-3,7,11-trimethyl-9-methylsulfanyldodeca-6,10-dienyl] acetate (PubChem CID 134882503) has the molecular formula C18H32O2S and a molecular weight of 312.52 g/mol. Its IUPAC name is [(6Z)-3,7,11-trimethyl-9-methylsulfanyldodeca-6,10-dienyl] acetate.

Molecular Properties

Compound Name[(6Z)-3,7,11-trimethyl-9-methylsulfanyldodeca-6,10-dienyl] acetate
PubChem CID134882503
Molecular FormulaC18H32O2S
Molecular Weight312.52 g/mol
Exact Mass312.21
IUPAC Name[(6Z)-3,7,11-trimethyl-9-methylsulfanyldodeca-6,10-dienyl] acetate
SMILESCSC(C=C(C)C)C/C(C)=C\CCC(C)CCOC(C)=O
InChIInChI=1S/C18H32O2S/c1-14(2)12-18(21-6)13-16(4)9-7-8-15(3)10-11-20-17(5)19/h9,12,15,18H,7-8,10-11,13H2,1-6H3/b16-9-
InChIKeyLCIDEYZKUNPDFB-SXGWCWSVSA-N
XLogP5.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.52
LogP ≤ 55.39
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

3,7,11,15-Tetramethyl-6,10,14-hexadecatrienyl acetate
CID 56618694
(E, E)-3,7,11,15-Tetramethyl-6,10,14-hexadecatrienyl acetate
CID 20246093
[(6Z)-3,7,11-trimethyl-9-methylsulfinyldodeca-6,10-dienyl] acetate
CID 134928129
ethyl 3-(4-methylpent-3-enyl)-3,6-dihydro-2H-thiopyran-2-carboxylate
CID 162417086
2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]sulfanylethyl acetate
CID 166441619
[(6E,10E)-3,7,11,15-tetramethyl-1-propan-2-ylsulfanylhexadeca-6,10,14-trien-3-yl] acetate
CID 14153374
[(3R,6E,10E)-3,7,11,15-tetramethyl-1-propan-2-ylsulfanylhexadeca-6,10,14-trien-3-yl] acetate
CID 14153375
3,7-Dimethyloct-6-enyl 4-methylsulfanylbutanoate
CID 15597031
3,7-Dimethyloct-6-enyl 2-sulfanylacetate
CID 20195136
[(3S,6E,10E)-3,7,11,15-tetramethyl-1-propan-2-ylsulfanylhexadeca-6,10,14-trien-3-yl] acetate
CID 58630883
3,7-Dimethyloct-6-enyl 3-(3-triethoxysilylpropylsulfanyl)propanoate
CID 59305930
3,7-Dimethyloct-6-enyl 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate
CID 59620723

Frequently Asked Questions

What is the IUPAC name of [(6Z)-3,7,11-trimethyl-9-methylsulfanyldodeca-6,10-dienyl] acetate?
The IUPAC name of [(6Z)-3,7,11-trimethyl-9-methylsulfanyldodeca-6,10-dienyl] acetate (CID 134882503) is [(6Z)-3,7,11-trimethyl-9-methylsulfanyldodeca-6,10-dienyl] acetate.
What is the SMILES notation for [(6Z)-3,7,11-trimethyl-9-methylsulfanyldodeca-6,10-dienyl] acetate?
The canonical SMILES for [(6Z)-3,7,11-trimethyl-9-methylsulfanyldodeca-6,10-dienyl] acetate is CSC(C=C(C)C)C/C(C)=C\CCC(C)CCOC(C)=O.
What is the InChIKey of [(6Z)-3,7,11-trimethyl-9-methylsulfanyldodeca-6,10-dienyl] acetate?
The InChIKey is LCIDEYZKUNPDFB-SXGWCWSVSA-N. The full InChI is InChI=1S/C18H32O2S/c1-14(2)12-18(21-6)13-16(4)9-7-8-15(3)10-11-20-17(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-methylsulfanyldodeca-6,10-dienyl] acetate?
[(6Z)-3,7,11-trimethyl-9-methylsulfanyldodeca-6,10-dienyl] acetate has a molecular weight of 312.52 g/mol, XLogP of 5.39, 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-methylsulfanyldodeca-6,10-dienyl] acetate is sourced from PubChem (CID 134882503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).