ethyl (2E,6E,10E)-3-(dimethoxymethyl)-7-(1,3-dithiolan-2-yl)-2,6-difluoro-11,15-dimethylhexadeca-2,6,10,14-tetraenoate

C26H40F2O4S2 — CID 101027673

IUPACethyl (2E,6E,10E)-3-(dimethoxymethyl)-7-(1,3-dithiolan-2-yl)-2,6-difluoro-11,15-dimethylhexadeca-2,6,10,14-tetraenoate
SMILESCCOC(=O)/C(F)=C(/CC/C(F)=C(/CC/C=C(\C)CCC=C(C)C)C1SCCS1)C(OC)OC
InChIInChI=1S/C26H40F2O4S2/c1-7-32-24(29)23(28)21(25(30-5)31-6)14-15-22(27)20(26-33-16-17-34-26)13-9-12-19(4)11-8-10-18(2)3/h10,12,25-26H,7-9,11,13-17H2,1-6H3/b19-12+,22-20+,23-21+
InChIKeyIBMVYZCSSSUNEC-LQMTWADQSA-N
MW518.73 g/mol
LogP7.67
Rot. Bonds15

About ethyl (2E,6E,10E)-3-(dimethoxymethyl)-7-(1,3-dithiolan-2-yl)-2,6-difluoro-11,15-dimethylhexadeca-2,6,10,14-tetraenoate

ethyl (2E,6E,10E)-3-(dimethoxymethyl)-7-(1,3-dithiolan-2-yl)-2,6-difluoro-11,15-dimethylhexadeca-2,6,10,14-tetraenoate (PubChem CID 101027673) has the molecular formula C26H40F2O4S2 and a molecular weight of 518.73 g/mol. Its IUPAC name is ethyl (2E,6E,10E)-3-(dimethoxymethyl)-7-(1,3-dithiolan-2-yl)-2,6-difluoro-11,15-dimethylhexadeca-2,6,10,14-tetraenoate.

Molecular Properties

Compound Nameethyl (2E,6E,10E)-3-(dimethoxymethyl)-7-(1,3-dithiolan-2-yl)-2,6-difluoro-11,15-dimethylhexadeca-2,6,10,14-tetraenoate
PubChem CID101027673
Molecular FormulaC26H40F2O4S2
Molecular Weight518.73 g/mol
Exact Mass518.23
IUPAC Nameethyl (2E,6E,10E)-3-(dimethoxymethyl)-7-(1,3-dithiolan-2-yl)-2,6-difluoro-11,15-dimethylhexadeca-2,6,10,14-tetraenoate
SMILESCCOC(=O)/C(F)=C(/CC/C(F)=C(/CC/C=C(\C)CCC=C(C)C)C1SCCS1)C(OC)OC
InChIInChI=1S/C26H40F2O4S2/c1-7-32-24(29)23(28)21(25(30-5)31-6)14-15-22(27)20(26-33-16-17-34-26)13-9-12-19(4)11-8-10-18(2)3/h10,12,25-26H,7-9,11,13-17H2,1-6H3/b19-12+,22-20+,23-21+
InChIKeyIBMVYZCSSSUNEC-LQMTWADQSA-N
XLogP7.67
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.73
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (2E,6E,10E)-3-(dimethoxymethyl)-7-(1,3-dithiolan-2-yl)-2,6-difluoro-11,15-dimethylhexadeca-2,6,10,14-tetraenoate with MolForge

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Related Compounds

(2Z,6E)-3-(1,3-dithiolan-2-yl)-2-fluoro-7,11-dimethyldodeca-2,6,10-trien-1-ol
CID 101027667
(5E,9E)-1,1-dimethoxy-6,10,14-trimethylpentadeca-5,9,13-trien-2-one
CID 23466447
ethyl (2Z,6E,10E)-2-chloro-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
CID 168749422
ethyl (2E,6E,10E,14E)-2,3,7,11,15,19-hexamethylicosa-2,6,10,14,18-pentaenoate
CID 88897643
ethyl (4Z,8Z,12Z,16Z,20Z,24Z,28Z,32Z,36Z,40Z,44Z,48E,52E)-5,9,13,17,21,25,29,33,37,41,45,49,53,57-tetradecamethyloctapentaconta-4,8,12,16,20,24,28,32,36,40,44,48,52,56-tetradecaenoate
CID 11491628
ethyl (2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoate
CID 53482566
ethyl 3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenoate
CID 57102795
ethyl (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
CID 5366011
(5Z)-1,1-diethoxy-6,10-dimethylundeca-5,9-dien-2-one
CID 13291922
(5Z,9E)-6-(dimethoxymethyl)-1,1-dimethoxy-10,14-dimethylpentadeca-5,9,13-trien-2-one
CID 19844979
ethyl (6E)-2,2,7,11-tetramethyl-3-oxododeca-6,10-dienoate
CID 71815721
ethyl 2-(cyclopropanecarbonyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenoate
CID 123932322

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,6E,10E)-3-(dimethoxymethyl)-7-(1,3-dithiolan-2-yl)-2,6-difluoro-11,15-dimethylhexadeca-2,6,10,14-tetraenoate?
The IUPAC name of ethyl (2E,6E,10E)-3-(dimethoxymethyl)-7-(1,3-dithiolan-2-yl)-2,6-difluoro-11,15-dimethylhexadeca-2,6,10,14-tetraenoate (CID 101027673) is ethyl (2E,6E,10E)-3-(dimethoxymethyl)-7-(1,3-dithiolan-2-yl)-2,6-difluoro-11,15-dimethylhexadeca-2,6,10,14-tetraenoate.
What is the SMILES notation for ethyl (2E,6E,10E)-3-(dimethoxymethyl)-7-(1,3-dithiolan-2-yl)-2,6-difluoro-11,15-dimethylhexadeca-2,6,10,14-tetraenoate?
The canonical SMILES for ethyl (2E,6E,10E)-3-(dimethoxymethyl)-7-(1,3-dithiolan-2-yl)-2,6-difluoro-11,15-dimethylhexadeca-2,6,10,14-tetraenoate is CCOC(=O)/C(F)=C(/CC/C(F)=C(/CC/C=C(\C)CCC=C(C)C)C1SCCS1)C(OC)OC.
What is the InChIKey of ethyl (2E,6E,10E)-3-(dimethoxymethyl)-7-(1,3-dithiolan-2-yl)-2,6-difluoro-11,15-dimethylhexadeca-2,6,10,14-tetraenoate?
The InChIKey is IBMVYZCSSSUNEC-LQMTWADQSA-N. The full InChI is InChI=1S/C26H40F2O4S2/c1-7-32-24(29)23(28)21(25(30-5)31-6)14-15-22(27)20(26-33-16-17-34-26)13-9-12-19(4)11-8-10-18(2)3/h10,12,25-26H,7-9,11,13-17H2,1-6H3/b19-12+,22-20+,23-21+.
What are the key properties of ethyl (2E,6E,10E)-3-(dimethoxymethyl)-7-(1,3-dithiolan-2-yl)-2,6-difluoro-11,15-dimethylhexadeca-2,6,10,14-tetraenoate?
ethyl (2E,6E,10E)-3-(dimethoxymethyl)-7-(1,3-dithiolan-2-yl)-2,6-difluoro-11,15-dimethylhexadeca-2,6,10,14-tetraenoate has a molecular weight of 518.73 g/mol, XLogP of 7.67, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,6E,10E)-3-(dimethoxymethyl)-7-(1,3-dithiolan-2-yl)-2,6-difluoro-11,15-dimethylhexadeca-2,6,10,14-tetraenoate is sourced from PubChem (CID 101027673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).