S-ethyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienethioate

C18H32O2S — CID 6439708

IUPACS-ethyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienethioate
SMILESCCSC(=O)/C=C(C)/C=C/CC(C)CCCC(C)(C)OC
InChIInChI=1S/C18H32O2S/c1-7-21-17(19)14-16(3)11-8-10-15(2)12-9-13-18(4,5)20-6/h8,11,14-15H,7,9-10,12-13H2,1-6H3/b11-8+,16-14+
InChIKeyYGBMMMOLNODPBP-GWGZPXPZSA-N
MW312.52 g/mol
LogP5.39
Rot. Bonds10

About S-ethyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienethioate

S-ethyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienethioate (PubChem CID 6439708) has the molecular formula C18H32O2S and a molecular weight of 312.52 g/mol. Its IUPAC name is S-ethyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienethioate.

Molecular Properties

Compound NameS-ethyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienethioate
PubChem CID6439708
Molecular FormulaC18H32O2S
Molecular Weight312.52 g/mol
Exact Mass312.21
IUPAC NameS-ethyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienethioate
SMILESCCSC(=O)/C=C(C)/C=C/CC(C)CCCC(C)(C)OC
InChIInChI=1S/C18H32O2S/c1-7-21-17(19)14-16(3)11-8-10-15(2)12-9-13-18(4,5)20-6/h8,11,14-15H,7,9-10,12-13H2,1-6H3/b11-8+,16-14+
InChIKeyYGBMMMOLNODPBP-GWGZPXPZSA-N
XLogP5.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.52
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-ethyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienethioate?
The IUPAC name of S-ethyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienethioate (CID 6439708) is S-ethyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienethioate.
What is the SMILES notation for S-ethyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienethioate?
The canonical SMILES for S-ethyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienethioate is CCSC(=O)/C=C(C)/C=C/CC(C)CCCC(C)(C)OC.
What is the InChIKey of S-ethyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienethioate?
The InChIKey is YGBMMMOLNODPBP-GWGZPXPZSA-N. The full InChI is InChI=1S/C18H32O2S/c1-7-21-17(19)14-16(3)11-8-10-15(2)12-9-13-18(4,5)20-6/h8,11,14-15H,7,9-10,12-13H2,1-6H3/b11-8+,16-14+.
What are the key properties of S-ethyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienethioate?
S-ethyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienethioate has a molecular weight of 312.52 g/mol, XLogP of 5.39, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienethioate is sourced from PubChem (CID 6439708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).