methyl 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylacetate

C23H38O2S — CID 89400204

IUPACmethyl 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylacetate
SMILESCOC(=O)CSC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C23H38O2S/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22(5)16-17-26-18-23(24)25-6/h10,12,14,16H,7-9,11,13,15,17-18H2,1-6H3/b20-12+,21-14+,22-16+
InChIKeyLNAPXIZDCATOAK-VOLDSXALSA-N
MW378.62 g/mol
LogP7.04
Rot. Bonds13

About methyl 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylacetate

methyl 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylacetate (PubChem CID 89400204) has the molecular formula C23H38O2S and a molecular weight of 378.62 g/mol. Its IUPAC name is methyl 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylacetate
PubChem CID89400204
Molecular FormulaC23H38O2S
Molecular Weight378.62 g/mol
Exact Mass378.26
IUPAC Namemethyl 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylacetate
SMILESCOC(=O)CSC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C23H38O2S/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22(5)16-17-26-18-23(24)25-6/h10,12,14,16H,7-9,11,13,15,17-18H2,1-6H3/b20-12+,21-14+,22-16+
InChIKeyLNAPXIZDCATOAK-VOLDSXALSA-N
XLogP7.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.62
LogP ≤ 57.04
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,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylacetate?
The IUPAC name of methyl 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylacetate (CID 89400204) is methyl 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylacetate?
The canonical SMILES for methyl 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylacetate is COC(=O)CSC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of methyl 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylacetate?
The InChIKey is LNAPXIZDCATOAK-VOLDSXALSA-N. The full InChI is InChI=1S/C23H38O2S/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22(5)16-17-26-18-23(24)25-6/h10,12,14,16H,7-9,11,13,15,17-18H2,1-6H3/b20-12+,21-14+,22-16+.
What are the key properties of methyl 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylacetate?
methyl 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylacetate has a molecular weight of 378.62 g/mol, XLogP of 7.04, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylacetate is sourced from PubChem (CID 89400204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).