ethyl (4E,6E)-2-methylsulfanylocta-4,6-dienoate

C11H18O2S — CID 10878525

IUPACethyl (4E,6E)-2-methylsulfanylocta-4,6-dienoate
SMILESC/C=C/C=C/CC(SC)C(=O)OCC
InChIInChI=1S/C11H18O2S/c1-4-6-7-8-9-10(14-3)11(12)13-5-2/h4,6-8,10H,5,9H2,1-3H3/b6-4+,8-7+
InChIKeyGNLRRFJFIUCMIK-GFGVWQOPSA-N
MW214.33 g/mol
LogP2.80
Rot. Bonds6

About ethyl (4E,6E)-2-methylsulfanylocta-4,6-dienoate

ethyl (4E,6E)-2-methylsulfanylocta-4,6-dienoate (PubChem CID 10878525) has the molecular formula C11H18O2S and a molecular weight of 214.33 g/mol. Its IUPAC name is ethyl (4E,6E)-2-methylsulfanylocta-4,6-dienoate.

Molecular Properties

Compound Nameethyl (4E,6E)-2-methylsulfanylocta-4,6-dienoate
PubChem CID10878525
Molecular FormulaC11H18O2S
Molecular Weight214.33 g/mol
Exact Mass214.10
IUPAC Nameethyl (4E,6E)-2-methylsulfanylocta-4,6-dienoate
SMILESC/C=C/C=C/CC(SC)C(=O)OCC
InChIInChI=1S/C11H18O2S/c1-4-6-7-8-9-10(14-3)11(12)13-5-2/h4,6-8,10H,5,9H2,1-3H3/b6-4+,8-7+
InChIKeyGNLRRFJFIUCMIK-GFGVWQOPSA-N
XLogP2.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Pentadeca-1,3,6-trienylsulfanyl-butyric acid methyl ester
CID 14576502
4-Pentadeca-1,3,6,9-tetraenylsulfanyl-butyric acid methyl ester
CID 14632675
methyl 4-[(1E,3Z)-octa-1,3-dien-6-ynyl]sulfanylbutanoate
CID 14632679
4-Pentadeca-1,3-dienylsulfanyl-butyric acid methyl ester
CID 14632681
Methyl 5-thia-6,8,11,14-eicosatetraenoate
CID 6439203
4-Pentenoic acid, 2-(methylthio)-, ethyl ester
CID 10954024
ethyl 2-(5-oxo-2H-thiophen-2-yl)acetate
CID 15415462
ethyl (E)-2-methylsulfanyloct-6-enoate
CID 10889323
methyl (E,3E)-3-(ethylsulfanylmethylidene)non-4-enoate
CID 11085961
Ethyl 2-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
CID 134917624
Ethyl 6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
CID 134988590
(Z)-3-hexenyl 3-(methylthio)propanoate
CID 91748568

Frequently Asked Questions

What is the IUPAC name of ethyl (4E,6E)-2-methylsulfanylocta-4,6-dienoate?
The IUPAC name of ethyl (4E,6E)-2-methylsulfanylocta-4,6-dienoate (CID 10878525) is ethyl (4E,6E)-2-methylsulfanylocta-4,6-dienoate.
What is the SMILES notation for ethyl (4E,6E)-2-methylsulfanylocta-4,6-dienoate?
The canonical SMILES for ethyl (4E,6E)-2-methylsulfanylocta-4,6-dienoate is C/C=C/C=C/CC(SC)C(=O)OCC.
What is the InChIKey of ethyl (4E,6E)-2-methylsulfanylocta-4,6-dienoate?
The InChIKey is GNLRRFJFIUCMIK-GFGVWQOPSA-N. The full InChI is InChI=1S/C11H18O2S/c1-4-6-7-8-9-10(14-3)11(12)13-5-2/h4,6-8,10H,5,9H2,1-3H3/b6-4+,8-7+.
What are the key properties of ethyl (4E,6E)-2-methylsulfanylocta-4,6-dienoate?
ethyl (4E,6E)-2-methylsulfanylocta-4,6-dienoate has a molecular weight of 214.33 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E,6E)-2-methylsulfanylocta-4,6-dienoate is sourced from PubChem (CID 10878525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).