O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 4-methoxybutanethioate

C20H34O2S — CID 147748986

IUPACO-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 4-methoxybutanethioate
SMILESCOCCCC(=S)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C20H34O2S/c1-17(2)9-6-10-18(3)11-7-12-19(4)14-16-22-20(23)13-8-15-21-5/h9,11,14H,6-8,10,12-13,15-16H2,1-5H3/b18-11+,19-14+
InChIKeyHBVDPQUEGGUCKN-MMOYSQFZSA-N
MW338.56 g/mol
LogP6.18
Rot. Bonds12

About O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 4-methoxybutanethioate

O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 4-methoxybutanethioate (PubChem CID 147748986) has the molecular formula C20H34O2S and a molecular weight of 338.56 g/mol. Its IUPAC name is O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 4-methoxybutanethioate.

Molecular Properties

Compound NameO-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 4-methoxybutanethioate
PubChem CID147748986
Molecular FormulaC20H34O2S
Molecular Weight338.56 g/mol
Exact Mass338.23
IUPAC NameO-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 4-methoxybutanethioate
SMILESCOCCCC(=S)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C20H34O2S/c1-17(2)9-6-10-18(3)11-7-12-19(4)14-16-22-20(23)13-8-15-21-5/h9,11,14H,6-8,10,12-13,15-16H2,1-5H3/b18-11+,19-14+
InChIKeyHBVDPQUEGGUCKN-MMOYSQFZSA-N
XLogP6.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.56
LogP ≤ 56.18
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 4-methoxybutanethioate with MolForge

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Related Compounds

O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hexanethioate
CID 146803287
O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] butanethioate
CID 149184814
O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] propanethioate
CID 147404426
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
[(2E,6Z,10E,14Z,18Z,22E,26E,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] (4Z)-5,9-dimethyldeca-4,8-dienoate
CID 24837329
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanedioate
CID 102530693
alumane;[(2E)-3,7-dimethylocta-2,6-dienyl] (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate
CID 173458280
3,7-dimethylocta-2,6-dienyl 7,11-dimethyldodeca-6,10-dienoate
CID 91565199
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate
CID 57495010
1-(methoxymethoxy)-3,7-dimethylocta-2,6-diene
CID 3018010
(6E,10E,15E)-2,6,10,16,20-pentamethylhenicosa-2,6,10,15,19-pentaene
CID 58662859
6-methoxy-2-methylhex-2-ene
CID 59087760

Frequently Asked Questions

What is the IUPAC name of O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 4-methoxybutanethioate?
The IUPAC name of O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 4-methoxybutanethioate (CID 147748986) is O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 4-methoxybutanethioate.
What is the SMILES notation for O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 4-methoxybutanethioate?
The canonical SMILES for O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 4-methoxybutanethioate is COCCCC(=S)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 4-methoxybutanethioate?
The InChIKey is HBVDPQUEGGUCKN-MMOYSQFZSA-N. The full InChI is InChI=1S/C20H34O2S/c1-17(2)9-6-10-18(3)11-7-12-19(4)14-16-22-20(23)13-8-15-21-5/h9,11,14H,6-8,10,12-13,15-16H2,1-5H3/b18-11+,19-14+.
What are the key properties of O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 4-methoxybutanethioate?
O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 4-methoxybutanethioate has a molecular weight of 338.56 g/mol, XLogP of 6.18, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 4-methoxybutanethioate is sourced from PubChem (CID 147748986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).