methyl (2E,4Z,8E)-5-methylsulfanyldeca-2,4,8-trien-6-ynoate

C12H14O2S — CID 101417706

IUPACmethyl (2E,4Z,8E)-5-methylsulfanyldeca-2,4,8-trien-6-ynoate
SMILESC/C=C/C#C/C(=C/C=C/C(=O)OC)SC
InChIInChI=1S/C12H14O2S/c1-4-5-6-8-11(15-3)9-7-10-12(13)14-2/h4-5,7,9-10H,1-3H3/b5-4+,10-7+,11-9-
InChIKeyAJETYWZVYZWNNH-JADDBGHTSA-N
MW222.31 g/mol
LogP2.54
Rot. Bonds3

About methyl (2E,4Z,8E)-5-methylsulfanyldeca-2,4,8-trien-6-ynoate

methyl (2E,4Z,8E)-5-methylsulfanyldeca-2,4,8-trien-6-ynoate (PubChem CID 101417706) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is methyl (2E,4Z,8E)-5-methylsulfanyldeca-2,4,8-trien-6-ynoate.

Molecular Properties

Compound Namemethyl (2E,4Z,8E)-5-methylsulfanyldeca-2,4,8-trien-6-ynoate
PubChem CID101417706
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Namemethyl (2E,4Z,8E)-5-methylsulfanyldeca-2,4,8-trien-6-ynoate
SMILESC/C=C/C#C/C(=C/C=C/C(=O)OC)SC
InChIInChI=1S/C12H14O2S/c1-4-5-6-8-11(15-3)9-7-10-12(13)14-2/h4-5,7,9-10H,1-3H3/b5-4+,10-7+,11-9-
InChIKeyAJETYWZVYZWNNH-JADDBGHTSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.54
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': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl (2E,4Z,8E)-5-methylsulfanyldeca-2,4,8-trien-6-ynoate with MolForge

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Related Compounds

methyl (2Z)-5-methylhexa-2,4-dienoate
CID 23246793
dimethyl octa-2,4,6-trienedioate
CID 5250542
potassium;hydride;methyl (2E,4E)-hexa-2,4-dienoate
CID 173249378
dimethyl (2E,4Z)-2-fluorohexa-2,4-dienedioate
CID 10419960
methyl (2E,4E)-5-bromo-5-methoxypenta-2,4-dienoate
CID 89224166
methyl but-2-enoate;hydrochloride
CID 174681562
trimethyl (3E,5E)-hexa-3,5-dien-1-yne-1,3,6-tricarboxylate
CID 11425258
6-methoxy-2-methyl-6-oxohexa-2,4-dienoic acid
CID 72725941
methyl (2E,6E)-8-oxonona-2,6-dien-4-ynoate
CID 12535674
(2Z,4E)-1-hydroxy-6-methoxy-1,6-dioxohexa-2,4-dien-2-olate
CID 122706191
methyl (2E,4E)-6-oxohepta-2,4-dienoate
CID 13383933
CID 160615105
CID 160615105

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4Z,8E)-5-methylsulfanyldeca-2,4,8-trien-6-ynoate?
The IUPAC name of methyl (2E,4Z,8E)-5-methylsulfanyldeca-2,4,8-trien-6-ynoate (CID 101417706) is methyl (2E,4Z,8E)-5-methylsulfanyldeca-2,4,8-trien-6-ynoate.
What is the SMILES notation for methyl (2E,4Z,8E)-5-methylsulfanyldeca-2,4,8-trien-6-ynoate?
The canonical SMILES for methyl (2E,4Z,8E)-5-methylsulfanyldeca-2,4,8-trien-6-ynoate is C/C=C/C#C/C(=C/C=C/C(=O)OC)SC.
What is the InChIKey of methyl (2E,4Z,8E)-5-methylsulfanyldeca-2,4,8-trien-6-ynoate?
The InChIKey is AJETYWZVYZWNNH-JADDBGHTSA-N. The full InChI is InChI=1S/C12H14O2S/c1-4-5-6-8-11(15-3)9-7-10-12(13)14-2/h4-5,7,9-10H,1-3H3/b5-4+,10-7+,11-9-.
What are the key properties of methyl (2E,4Z,8E)-5-methylsulfanyldeca-2,4,8-trien-6-ynoate?
methyl (2E,4Z,8E)-5-methylsulfanyldeca-2,4,8-trien-6-ynoate has a molecular weight of 222.31 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4Z,8E)-5-methylsulfanyldeca-2,4,8-trien-6-ynoate is sourced from PubChem (CID 101417706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).