(3,7-dimethyl-1-sulfanylocta-2,6-dienyl) acetate

C12H20O2S — CID 57137605

IUPAC(3,7-dimethyl-1-sulfanylocta-2,6-dienyl) acetate
SMILESCC(=O)OC(S)C=C(C)CCC=C(C)C
InChIInChI=1S/C12H20O2S/c1-9(2)6-5-7-10(3)8-12(15)14-11(4)13/h6,8,12,15H,5,7H2,1-4H3
InChIKeyVGOCDQSLSIKWOT-UHFFFAOYSA-N
MW228.36 g/mol
LogP3.50
Rot. Bonds5

About (3,7-dimethyl-1-sulfanylocta-2,6-dienyl) acetate

(3,7-dimethyl-1-sulfanylocta-2,6-dienyl) acetate (PubChem CID 57137605) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is (3,7-dimethyl-1-sulfanylocta-2,6-dienyl) acetate.

Molecular Properties

Compound Name(3,7-dimethyl-1-sulfanylocta-2,6-dienyl) acetate
PubChem CID57137605
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Name(3,7-dimethyl-1-sulfanylocta-2,6-dienyl) acetate
SMILESCC(=O)OC(S)C=C(C)CCC=C(C)C
InChIInChI=1S/C12H20O2S/c1-9(2)6-5-7-10(3)8-12(15)14-11(4)13/h6,8,12,15H,5,7H2,1-4H3
InChIKeyVGOCDQSLSIKWOT-UHFFFAOYSA-N
XLogP3.50
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(2E)-1-acetyloxy-3,7-dimethylocta-2,6-dienyl] acetate
CID 15212203
(6E)-8-ethyl-2,6-dimethyldeca-2,6-diene
CID 174724877
(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-triene-1,1-diol
CID 140692996
[(2E)-1-hydroxy-3,7-dimethylocta-2,6-dienyl] (3E)-4,8-dimethyl-2-oxonona-3,7-dienoate
CID 139899689
4-[(2Z)-1-hydroxy-3,7-dimethylocta-2,6-dienoxy]-4-oxobutanoic acid
CID 174852652
4,8-dimethylnona-3,7-dien-2-yl butanoate
CID 71367305
(2E)-1,1-dimethoxy-3,7-dimethylocta-2,6-diene
CID 5352435
[(3E)-4,8-dimethyl-1-phenylsulfanylnona-3,7-dien-2-yl] acetate
CID 11758966
bis[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] pentanedioate
CID 87993813
(3E)-2-hydroxy-4,8-dimethylnona-3,7-dienal
CID 6433322
[2-(2-acetyloxypropylidene)-6-methylhept-5-enyl] acetate
CID 54053147
2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl butanoate
CID 91575554

Frequently Asked Questions

What is the IUPAC name of (3,7-dimethyl-1-sulfanylocta-2,6-dienyl) acetate?
The IUPAC name of (3,7-dimethyl-1-sulfanylocta-2,6-dienyl) acetate (CID 57137605) is (3,7-dimethyl-1-sulfanylocta-2,6-dienyl) acetate.
What is the SMILES notation for (3,7-dimethyl-1-sulfanylocta-2,6-dienyl) acetate?
The canonical SMILES for (3,7-dimethyl-1-sulfanylocta-2,6-dienyl) acetate is CC(=O)OC(S)C=C(C)CCC=C(C)C.
What is the InChIKey of (3,7-dimethyl-1-sulfanylocta-2,6-dienyl) acetate?
The InChIKey is VGOCDQSLSIKWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S/c1-9(2)6-5-7-10(3)8-12(15)14-11(4)13/h6,8,12,15H,5,7H2,1-4H3.
What are the key properties of (3,7-dimethyl-1-sulfanylocta-2,6-dienyl) acetate?
(3,7-dimethyl-1-sulfanylocta-2,6-dienyl) acetate has a molecular weight of 228.36 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,7-dimethyl-1-sulfanylocta-2,6-dienyl) acetate is sourced from PubChem (CID 57137605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).