ethyl (3Z)-3-[iodo(methylsulfanyl)methylidene]dodecanoate

C16H29IO2S — CID 102282494

IUPACethyl (3Z)-3-[iodo(methylsulfanyl)methylidene]dodecanoate
SMILESCCCCCCCCC/C(CC(=O)OCC)=C(/I)SC
InChIInChI=1S/C16H29IO2S/c1-4-6-7-8-9-10-11-12-14(16(17)20-3)13-15(18)19-5-2/h4-13H2,1-3H3/b16-14+
InChIKeyWHXQXTRVQHFVDL-JQIJEIRASA-N
MW412.38 g/mol
LogP6.09
Rot. Bonds12

About ethyl (3Z)-3-[iodo(methylsulfanyl)methylidene]dodecanoate

ethyl (3Z)-3-[iodo(methylsulfanyl)methylidene]dodecanoate (PubChem CID 102282494) has the molecular formula C16H29IO2S and a molecular weight of 412.38 g/mol. Its IUPAC name is ethyl (3Z)-3-[iodo(methylsulfanyl)methylidene]dodecanoate.

Molecular Properties

Compound Nameethyl (3Z)-3-[iodo(methylsulfanyl)methylidene]dodecanoate
PubChem CID102282494
Molecular FormulaC16H29IO2S
Molecular Weight412.38 g/mol
Exact Mass412.09
IUPAC Nameethyl (3Z)-3-[iodo(methylsulfanyl)methylidene]dodecanoate
SMILESCCCCCCCCC/C(CC(=O)OCC)=C(/I)SC
InChIInChI=1S/C16H29IO2S/c1-4-6-7-8-9-10-11-12-14(16(17)20-3)13-15(18)19-5-2/h4-13H2,1-3H3/b16-14+
InChIKeyWHXQXTRVQHFVDL-JQIJEIRASA-N
XLogP6.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.38
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

pentakis(ethyl octanoate);hexane
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ethyl tetradecanoate
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ethyl undecanoate
CID 12327
ethyl decanoate;methanol
CID 161391102
ethyl 3-hydroxypropanoate;heptane
CID 18415145
sodium;ethyl octadecanoate;hydride
CID 174731148
ethyl hexanoate;gadolinium
CID 174444534
ethyl hexanoate;gallane
CID 174708288
ethyl hexanoate;tungsten
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ethyl hexanoate;nickel(2+)
CID 162067155
ethyl hexanoate;mercury
CID 174624991

Frequently Asked Questions

What is the IUPAC name of ethyl (3Z)-3-[iodo(methylsulfanyl)methylidene]dodecanoate?
The IUPAC name of ethyl (3Z)-3-[iodo(methylsulfanyl)methylidene]dodecanoate (CID 102282494) is ethyl (3Z)-3-[iodo(methylsulfanyl)methylidene]dodecanoate.
What is the SMILES notation for ethyl (3Z)-3-[iodo(methylsulfanyl)methylidene]dodecanoate?
The canonical SMILES for ethyl (3Z)-3-[iodo(methylsulfanyl)methylidene]dodecanoate is CCCCCCCCC/C(CC(=O)OCC)=C(/I)SC.
What is the InChIKey of ethyl (3Z)-3-[iodo(methylsulfanyl)methylidene]dodecanoate?
The InChIKey is WHXQXTRVQHFVDL-JQIJEIRASA-N. The full InChI is InChI=1S/C16H29IO2S/c1-4-6-7-8-9-10-11-12-14(16(17)20-3)13-15(18)19-5-2/h4-13H2,1-3H3/b16-14+.
What are the key properties of ethyl (3Z)-3-[iodo(methylsulfanyl)methylidene]dodecanoate?
ethyl (3Z)-3-[iodo(methylsulfanyl)methylidene]dodecanoate has a molecular weight of 412.38 g/mol, XLogP of 6.09, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3Z)-3-[iodo(methylsulfanyl)methylidene]dodecanoate is sourced from PubChem (CID 102282494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).