2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]sulfanylethyl acetate

C19H32O2S — CID 166441619

IUPAC2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]sulfanylethyl acetate
SMILESC=C[C@](C)(CC/C=C(\C)CCC=C(C)C)SCCOC(C)=O
InChIInChI=1S/C19H32O2S/c1-7-19(6,22-15-14-21-18(5)20)13-9-12-17(4)11-8-10-16(2)3/h7,10,12H,1,8-9,11,13-15H2,2-6H3/b17-12+/t19-/m1/s1
InChIKeyHSWDHPIZHABKGL-XYSGSMRZSA-N
MW324.53 g/mol
LogP5.70
Rot. Bonds11

About 2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]sulfanylethyl acetate

2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]sulfanylethyl acetate (PubChem CID 166441619) has the molecular formula C19H32O2S and a molecular weight of 324.53 g/mol. Its IUPAC name is 2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]sulfanylethyl acetate.

Molecular Properties

Compound Name2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]sulfanylethyl acetate
PubChem CID166441619
Molecular FormulaC19H32O2S
Molecular Weight324.53 g/mol
Exact Mass324.21
IUPAC Name2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]sulfanylethyl acetate
SMILESC=C[C@](C)(CC/C=C(\C)CCC=C(C)C)SCCOC(C)=O
InChIInChI=1S/C19H32O2S/c1-7-19(6,22-15-14-21-18(5)20)13-9-12-17(4)11-8-10-16(2)3/h7,10,12H,1,8-9,11,13-15H2,2-6H3/b17-12+/t19-/m1/s1
InChIKeyHSWDHPIZHABKGL-XYSGSMRZSA-N
XLogP5.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.53
LogP ≤ 55.70
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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Related Compounds

methyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylacetate
CID 71498382
methyl 2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]sulfanylacetate
CID 71498493
methyl 3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate
CID 89400195
methyl 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylacetate
CID 89400204
2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl acetate
CID 71498386
methyl 2-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate
CID 71498461
[(6Z)-3,7,11-trimethyl-9-methylsulfanyldodeca-6,10-dienyl] acetate
CID 134882503
2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]sulfonylethyl acetate
CID 166441618
[(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
ethyl 2-[(E)-2-pentyloct-2-enyl]sulfanylacetate
CID 23365681
ethyl 2-((5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenylthio)butanoate
CID 44596131

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]sulfanylethyl acetate?
The IUPAC name of 2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]sulfanylethyl acetate (CID 166441619) is 2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]sulfanylethyl acetate.
What is the SMILES notation for 2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]sulfanylethyl acetate?
The canonical SMILES for 2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]sulfanylethyl acetate is C=C[C@](C)(CC/C=C(\C)CCC=C(C)C)SCCOC(C)=O.
What is the InChIKey of 2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]sulfanylethyl acetate?
The InChIKey is HSWDHPIZHABKGL-XYSGSMRZSA-N. The full InChI is InChI=1S/C19H32O2S/c1-7-19(6,22-15-14-21-18(5)20)13-9-12-17(4)11-8-10-16(2)3/h7,10,12H,1,8-9,11,13-15H2,2-6H3/b17-12+/t19-/m1/s1.
What are the key properties of 2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]sulfanylethyl acetate?
2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]sulfanylethyl acetate has a molecular weight of 324.53 g/mol, XLogP of 5.70, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]sulfanylethyl acetate is sourced from PubChem (CID 166441619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).