methyl (2E,6Z)-7-methylsulfanyldeca-2,6-dien-4,8-diynoate

C12H12O2S — CID 101417345

IUPACmethyl (2E,6Z)-7-methylsulfanyldeca-2,6-dien-4,8-diynoate
SMILESCC#C/C(=C/C#C/C=C/C(=O)OC)SC
InChIInChI=1S/C12H12O2S/c1-4-8-11(15-3)9-6-5-7-10-12(13)14-2/h7,9-10H,1-3H3/b10-7+,11-9-
InChIKeyDVODWMIGLLZAIM-BDFJVSTISA-N
MW220.29 g/mol
LogP1.99
Rot. Bonds2

About methyl (2E,6Z)-7-methylsulfanyldeca-2,6-dien-4,8-diynoate

methyl (2E,6Z)-7-methylsulfanyldeca-2,6-dien-4,8-diynoate (PubChem CID 101417345) has the molecular formula C12H12O2S and a molecular weight of 220.29 g/mol. Its IUPAC name is methyl (2E,6Z)-7-methylsulfanyldeca-2,6-dien-4,8-diynoate.

Molecular Properties

Compound Namemethyl (2E,6Z)-7-methylsulfanyldeca-2,6-dien-4,8-diynoate
PubChem CID101417345
Molecular FormulaC12H12O2S
Molecular Weight220.29 g/mol
Exact Mass220.06
IUPAC Namemethyl (2E,6Z)-7-methylsulfanyldeca-2,6-dien-4,8-diynoate
SMILESCC#C/C(=C/C#C/C=C/C(=O)OC)SC
InChIInChI=1S/C12H12O2S/c1-4-8-11(15-3)9-6-5-7-10-12(13)14-2/h7,9-10H,1-3H3/b10-7+,11-9-
InChIKeyDVODWMIGLLZAIM-BDFJVSTISA-N
XLogP1.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,6Z)-7-methylsulfanyldeca-2,6-dien-4,8-diynoate?
The IUPAC name of methyl (2E,6Z)-7-methylsulfanyldeca-2,6-dien-4,8-diynoate (CID 101417345) is methyl (2E,6Z)-7-methylsulfanyldeca-2,6-dien-4,8-diynoate.
What is the SMILES notation for methyl (2E,6Z)-7-methylsulfanyldeca-2,6-dien-4,8-diynoate?
The canonical SMILES for methyl (2E,6Z)-7-methylsulfanyldeca-2,6-dien-4,8-diynoate is CC#C/C(=C/C#C/C=C/C(=O)OC)SC.
What is the InChIKey of methyl (2E,6Z)-7-methylsulfanyldeca-2,6-dien-4,8-diynoate?
The InChIKey is DVODWMIGLLZAIM-BDFJVSTISA-N. The full InChI is InChI=1S/C12H12O2S/c1-4-8-11(15-3)9-6-5-7-10-12(13)14-2/h7,9-10H,1-3H3/b10-7+,11-9-.
What are the key properties of methyl (2E,6Z)-7-methylsulfanyldeca-2,6-dien-4,8-diynoate?
methyl (2E,6Z)-7-methylsulfanyldeca-2,6-dien-4,8-diynoate has a molecular weight of 220.29 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,6Z)-7-methylsulfanyldeca-2,6-dien-4,8-diynoate is sourced from PubChem (CID 101417345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).