[4-methyl-5-oxo-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2H-thiophen-3-yl] acetate

C22H32O3S — CID 25009449

IUPAC[4-methyl-5-oxo-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2H-thiophen-3-yl] acetate
SMILESCC(=O)OC1=C(C)C(=O)SC1C/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C22H32O3S/c1-15(2)9-7-10-16(3)11-8-12-17(4)13-14-20-21(25-19(6)23)18(5)22(24)26-20/h9,11,13,20H,7-8,10,12,14H2,1-6H3/b16-11+,17-13+
InChIKeyZPGSKLWSOHJWDW-IUBLYSDUSA-N
MW376.56 g/mol
LogP6.27
Rot. Bonds9

About [4-methyl-5-oxo-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2H-thiophen-3-yl] acetate

[4-methyl-5-oxo-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2H-thiophen-3-yl] acetate (PubChem CID 25009449) has the molecular formula C22H32O3S and a molecular weight of 376.56 g/mol. Its IUPAC name is [4-methyl-5-oxo-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2H-thiophen-3-yl] acetate.

Molecular Properties

Compound Name[4-methyl-5-oxo-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2H-thiophen-3-yl] acetate
PubChem CID25009449
Molecular FormulaC22H32O3S
Molecular Weight376.56 g/mol
Exact Mass376.21
IUPAC Name[4-methyl-5-oxo-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2H-thiophen-3-yl] acetate
SMILESCC(=O)OC1=C(C)C(=O)SC1C/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C22H32O3S/c1-15(2)9-7-10-16(3)11-8-12-17(4)13-14-20-21(25-19(6)23)18(5)22(24)26-20/h9,11,13,20H,7-8,10,12,14H2,1-6H3/b16-11+,17-13+
InChIKeyZPGSKLWSOHJWDW-IUBLYSDUSA-N
XLogP6.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.56
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
4-methyl-5-propoxy-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)furan-3-one
CID 69099050
(4E,8E,12E)-1-(1-adamantyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one
CID 71735596
[3-chloro-4-methoxy-5-methyl-2-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-3-en-1-yl] acetate
CID 118674734
4-hydroxy-2-methoxy-3,6-dimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
CID 71114015
2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-4-methyl-2H-furan-5-one
CID 69099244
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782
5-butan-2-yloxy-4-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)furan-3-one
CID 69098967
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

Frequently Asked Questions

What is the IUPAC name of [4-methyl-5-oxo-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2H-thiophen-3-yl] acetate?
The IUPAC name of [4-methyl-5-oxo-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2H-thiophen-3-yl] acetate (CID 25009449) is [4-methyl-5-oxo-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2H-thiophen-3-yl] acetate.
What is the SMILES notation for [4-methyl-5-oxo-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2H-thiophen-3-yl] acetate?
The canonical SMILES for [4-methyl-5-oxo-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2H-thiophen-3-yl] acetate is CC(=O)OC1=C(C)C(=O)SC1C/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of [4-methyl-5-oxo-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2H-thiophen-3-yl] acetate?
The InChIKey is ZPGSKLWSOHJWDW-IUBLYSDUSA-N. The full InChI is InChI=1S/C22H32O3S/c1-15(2)9-7-10-16(3)11-8-12-17(4)13-14-20-21(25-19(6)23)18(5)22(24)26-20/h9,11,13,20H,7-8,10,12,14H2,1-6H3/b16-11+,17-13+.
What are the key properties of [4-methyl-5-oxo-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2H-thiophen-3-yl] acetate?
[4-methyl-5-oxo-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2H-thiophen-3-yl] acetate has a molecular weight of 376.56 g/mol, XLogP of 6.27, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-5-oxo-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2H-thiophen-3-yl] acetate is sourced from PubChem (CID 25009449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).