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

C19H32O4S — CID 166441618

IUPAC2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]sulfonylethyl acetate
SMILESC=C[C@](C)(CC/C=C(\C)CCC=C(C)C)S(=O)(=O)CCOC(C)=O
InChIInChI=1S/C19H32O4S/c1-7-19(6,24(21,22)15-14-23-18(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
InChIKeyXJJUSJMUHZKYAZ-XYSGSMRZSA-N
MW356.53 g/mol
LogP4.38
Rot. Bonds11

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

2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]sulfonylethyl acetate (PubChem CID 166441618) has the molecular formula C19H32O4S and a molecular weight of 356.53 g/mol. Its IUPAC name is 2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]sulfonylethyl acetate.

Molecular Properties

Compound Name2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]sulfonylethyl acetate
PubChem CID166441618
Molecular FormulaC19H32O4S
Molecular Weight356.53 g/mol
Exact Mass356.20
IUPAC Name2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]sulfonylethyl acetate
SMILESC=C[C@](C)(CC/C=C(\C)CCC=C(C)C)S(=O)(=O)CCOC(C)=O
InChIInChI=1S/C19H32O4S/c1-7-19(6,24(21,22)15-14-23-18(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
InChIKeyXJJUSJMUHZKYAZ-XYSGSMRZSA-N
XLogP4.38
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.53
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]sulfanylethyl acetate
CID 166441619
Ethyl 2-((3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenylsulfonyl)butanoate
CID 58381725
Ethyl 2-pentadeca-3,6,9,12-tetraenylsulfonylbutanoate
CID 76772120
ethyl 2-[(3Z,6Z,9Z)-12-methyltrideca-3,6,9-trienyl]sulfonylbutanoate
CID 89110747
Ethyl 1-ethylsulfonylcyclopent-3-ene-1-carboxylate
CID 89484455

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]sulfonylethyl acetate?
The IUPAC name of 2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]sulfonylethyl acetate (CID 166441618) is 2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]sulfonylethyl acetate.
What is the SMILES notation for 2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]sulfonylethyl acetate?
The canonical SMILES for 2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]sulfonylethyl acetate is C=C[C@](C)(CC/C=C(\C)CCC=C(C)C)S(=O)(=O)CCOC(C)=O.
What is the InChIKey of 2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]sulfonylethyl acetate?
The InChIKey is XJJUSJMUHZKYAZ-XYSGSMRZSA-N. The full InChI is InChI=1S/C19H32O4S/c1-7-19(6,24(21,22)15-14-23-18(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]sulfonylethyl acetate?
2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]sulfonylethyl acetate has a molecular weight of 356.53 g/mol, XLogP of 4.38, 11 rotatable bonds, 0 hydrogen bond donors, and 4 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]sulfonylethyl acetate is sourced from PubChem (CID 166441618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).