methyl 3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate

C19H32O2S — CID 89400195

IUPACmethyl 3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate
SMILESCOC(=O)CCSC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C19H32O2S/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-14-22-15-13-19(20)21-5/h8,10,12H,6-7,9,11,13-15H2,1-5H3/b17-10+,18-12+
InChIKeyWOWVTWFZNWSUGU-VZRGJMDUSA-N
MW324.53 g/mol
LogP5.70
Rot. Bonds11

About methyl 3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate

methyl 3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate (PubChem CID 89400195) has the molecular formula C19H32O2S and a molecular weight of 324.53 g/mol. Its IUPAC name is methyl 3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate
PubChem CID89400195
Molecular FormulaC19H32O2S
Molecular Weight324.53 g/mol
Exact Mass324.21
IUPAC Namemethyl 3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate
SMILESCOC(=O)CCSC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C19H32O2S/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-14-22-15-13-19(20)21-5/h8,10,12H,6-7,9,11,13-15H2,1-5H3/b17-10+,18-12+
InChIKeyWOWVTWFZNWSUGU-VZRGJMDUSA-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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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate (CID 89400195) is methyl 3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate is COC(=O)CCSC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of methyl 3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate?
The InChIKey is WOWVTWFZNWSUGU-VZRGJMDUSA-N. The full InChI is InChI=1S/C19H32O2S/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-14-22-15-13-19(20)21-5/h8,10,12H,6-7,9,11,13-15H2,1-5H3/b17-10+,18-12+.
What are the key properties of methyl 3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate?
methyl 3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate 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 methyl 3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate is sourced from PubChem (CID 89400195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).