methyl (2E,8E)-9-methylsulfanyldeca-2,8-dien-4,6-diynoate

C12H12O2S — CID 101417343

IUPACmethyl (2E,8E)-9-methylsulfanyldeca-2,8-dien-4,6-diynoate
SMILESCOC(=O)/C=C/C#CC#C/C=C(\C)SC
InChIInChI=1S/C12H12O2S/c1-11(15-3)9-7-5-4-6-8-10-12(13)14-2/h8-10H,1-3H3/b10-8+,11-9+
InChIKeyBKHIATMKQLPPHK-GFULKKFKSA-N
MW220.29 g/mol
LogP1.99
Rot. Bonds2

About methyl (2E,8E)-9-methylsulfanyldeca-2,8-dien-4,6-diynoate

methyl (2E,8E)-9-methylsulfanyldeca-2,8-dien-4,6-diynoate (PubChem CID 101417343) has the molecular formula C12H12O2S and a molecular weight of 220.29 g/mol. Its IUPAC name is methyl (2E,8E)-9-methylsulfanyldeca-2,8-dien-4,6-diynoate.

Molecular Properties

Compound Namemethyl (2E,8E)-9-methylsulfanyldeca-2,8-dien-4,6-diynoate
PubChem CID101417343
Molecular FormulaC12H12O2S
Molecular Weight220.29 g/mol
Exact Mass220.06
IUPAC Namemethyl (2E,8E)-9-methylsulfanyldeca-2,8-dien-4,6-diynoate
SMILESCOC(=O)/C=C/C#CC#C/C=C(\C)SC
InChIInChI=1S/C12H12O2S/c1-11(15-3)9-7-5-4-6-8-10-12(13)14-2/h8-10H,1-3H3/b10-8+,11-9+
InChIKeyBKHIATMKQLPPHK-GFULKKFKSA-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,8E)-9-methylsulfanyldeca-2,8-dien-4,6-diynoate?
The IUPAC name of methyl (2E,8E)-9-methylsulfanyldeca-2,8-dien-4,6-diynoate (CID 101417343) is methyl (2E,8E)-9-methylsulfanyldeca-2,8-dien-4,6-diynoate.
What is the SMILES notation for methyl (2E,8E)-9-methylsulfanyldeca-2,8-dien-4,6-diynoate?
The canonical SMILES for methyl (2E,8E)-9-methylsulfanyldeca-2,8-dien-4,6-diynoate is COC(=O)/C=C/C#CC#C/C=C(\C)SC.
What is the InChIKey of methyl (2E,8E)-9-methylsulfanyldeca-2,8-dien-4,6-diynoate?
The InChIKey is BKHIATMKQLPPHK-GFULKKFKSA-N. The full InChI is InChI=1S/C12H12O2S/c1-11(15-3)9-7-5-4-6-8-10-12(13)14-2/h8-10H,1-3H3/b10-8+,11-9+.
What are the key properties of methyl (2E,8E)-9-methylsulfanyldeca-2,8-dien-4,6-diynoate?
methyl (2E,8E)-9-methylsulfanyldeca-2,8-dien-4,6-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,8E)-9-methylsulfanyldeca-2,8-dien-4,6-diynoate is sourced from PubChem (CID 101417343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).