methyl 2-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate

C20H34O2S — CID 71498461

IUPACmethyl 2-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate
SMILESCOC(=O)C(C)(C)SC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C20H34O2S/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-23-20(5,6)19(21)22-7/h10,12,14H,8-9,11,13,15H2,1-7H3/b17-12+,18-14+
InChIKeyRWPTYUPMHIBTGU-NXGXIAAHSA-N
MW338.56 g/mol
LogP6.09
Rot. Bonds10

About methyl 2-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate

methyl 2-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate (PubChem CID 71498461) has the molecular formula C20H34O2S and a molecular weight of 338.56 g/mol. Its IUPAC name is methyl 2-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate
PubChem CID71498461
Molecular FormulaC20H34O2S
Molecular Weight338.56 g/mol
Exact Mass338.23
IUPAC Namemethyl 2-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate
SMILESCOC(=O)C(C)(C)SC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C20H34O2S/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-23-20(5,6)19(21)22-7/h10,12,14H,8-9,11,13,15H2,1-7H3/b17-12+,18-14+
InChIKeyRWPTYUPMHIBTGU-NXGXIAAHSA-N
XLogP6.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.56
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate?
The IUPAC name of methyl 2-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate (CID 71498461) is methyl 2-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate.
What is the SMILES notation for methyl 2-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate?
The canonical SMILES for methyl 2-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate is COC(=O)C(C)(C)SC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of methyl 2-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate?
The InChIKey is RWPTYUPMHIBTGU-NXGXIAAHSA-N. The full InChI is InChI=1S/C20H34O2S/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-23-20(5,6)19(21)22-7/h10,12,14H,8-9,11,13,15H2,1-7H3/b17-12+,18-14+.
What are the key properties of methyl 2-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate?
methyl 2-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate has a molecular weight of 338.56 g/mol, XLogP of 6.09, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate is sourced from PubChem (CID 71498461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).