methyl 2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]sulfanylacetate

C19H32O2S — CID 71498493

IUPACmethyl 2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]sulfanylacetate
SMILESCOC(=O)CSCC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C19H32O2S/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-22-15-19(20)21-5/h9,11,13H,6-8,10,12,14-15H2,1-5H3/b17-11+,18-13+
InChIKeyJOVGNXHZVRLZRA-OUBUNXTGSA-N
MW324.53 g/mol
LogP5.70
Rot. Bonds11

About methyl 2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]sulfanylacetate

methyl 2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]sulfanylacetate (PubChem CID 71498493) has the molecular formula C19H32O2S and a molecular weight of 324.53 g/mol. Its IUPAC name is methyl 2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]sulfanylacetate
PubChem CID71498493
Molecular FormulaC19H32O2S
Molecular Weight324.53 g/mol
Exact Mass324.21
IUPAC Namemethyl 2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]sulfanylacetate
SMILESCOC(=O)CSCC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C19H32O2S/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-22-15-19(20)21-5/h9,11,13H,6-8,10,12,14-15H2,1-5H3/b17-11+,18-13+
InChIKeyJOVGNXHZVRLZRA-OUBUNXTGSA-N
XLogP5.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.53
LogP ≤ 55.70
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'}

Analyze methyl 2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]sulfanylacetate with MolForge

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Related Compounds

Farnesylthioacetic Acid
CID 5353623
3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 21189490
methyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylacetate
CID 71498382
2-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 71498463
methyl 2,2-difluoro-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylacetate
CID 71498465
methyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylacetate
CID 71498494
2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylacetic acid
CID 71498495
methyl 3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate
CID 89400195
methyl 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylacetate
CID 89400204
2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl acetate
CID 71498386
methyl 2-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate
CID 71498461
2-(3,7,11-Trimethyldodeca-2,6,10-trienylthio)acetic acid
CID 3328

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]sulfanylacetate?
The IUPAC name of methyl 2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]sulfanylacetate (CID 71498493) is methyl 2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]sulfanylacetate?
The canonical SMILES for methyl 2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]sulfanylacetate is COC(=O)CSCC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of methyl 2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]sulfanylacetate?
The InChIKey is JOVGNXHZVRLZRA-OUBUNXTGSA-N. The full InChI is InChI=1S/C19H32O2S/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-22-15-19(20)21-5/h9,11,13H,6-8,10,12,14-15H2,1-5H3/b17-11+,18-13+.
What are the key properties of methyl 2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]sulfanylacetate?
methyl 2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]sulfanylacetate has a molecular weight of 324.53 g/mol, XLogP of 5.70, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]sulfanylacetate is sourced from PubChem (CID 71498493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).