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

C18H30O2S — CID 71498382

IUPACmethyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylacetate
SMILESCOC(=O)CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C18H30O2S/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-21-14-18(19)20-5/h8,10,12H,6-7,9,11,13-14H2,1-5H3/b16-10+,17-12+
InChIKeyAKQKAXLSCCBADJ-JTCWOHKRSA-N
MW310.50 g/mol
LogP5.31
Rot. Bonds10

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

methyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylacetate (PubChem CID 71498382) has the molecular formula C18H30O2S and a molecular weight of 310.50 g/mol. Its IUPAC name is methyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylacetate
PubChem CID71498382
Molecular FormulaC18H30O2S
Molecular Weight310.50 g/mol
Exact Mass310.20
IUPAC Namemethyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylacetate
SMILESCOC(=O)CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C18H30O2S/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-21-14-18(19)20-5/h8,10,12H,6-7,9,11,13-14H2,1-5H3/b16-10+,17-12+
InChIKeyAKQKAXLSCCBADJ-JTCWOHKRSA-N
XLogP5.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.50
LogP ≤ 55.31
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 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylacetate?
The IUPAC name of methyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylacetate (CID 71498382) is methyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylacetate?
The canonical SMILES for methyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylacetate is COC(=O)CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of methyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylacetate?
The InChIKey is AKQKAXLSCCBADJ-JTCWOHKRSA-N. The full InChI is InChI=1S/C18H30O2S/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-21-14-18(19)20-5/h8,10,12H,6-7,9,11,13-14H2,1-5H3/b16-10+,17-12+.
What are the key properties of methyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylacetate?
methyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylacetate has a molecular weight of 310.50 g/mol, XLogP of 5.31, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylacetate is sourced from PubChem (CID 71498382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).