methyl (E,3E)-3-(ethylsulfanylmethylidene)non-4-enoate

C13H22O2S — CID 11085961

IUPACmethyl (E,3E)-3-(ethylsulfanylmethylidene)non-4-enoate
SMILESCCCC/C=C/C(=C/SCC)CC(=O)OC
InChIInChI=1S/C13H22O2S/c1-4-6-7-8-9-12(11-16-5-2)10-13(14)15-3/h8-9,11H,4-7,10H2,1-3H3/b9-8+,12-11-
InChIKeyCHGVIXHAJKHVFR-UPDVNHGHSA-N
MW242.38 g/mol
LogP3.93
Rot. Bonds8

About methyl (E,3E)-3-(ethylsulfanylmethylidene)non-4-enoate

methyl (E,3E)-3-(ethylsulfanylmethylidene)non-4-enoate (PubChem CID 11085961) has the molecular formula C13H22O2S and a molecular weight of 242.38 g/mol. Its IUPAC name is methyl (E,3E)-3-(ethylsulfanylmethylidene)non-4-enoate.

Molecular Properties

Compound Namemethyl (E,3E)-3-(ethylsulfanylmethylidene)non-4-enoate
PubChem CID11085961
Molecular FormulaC13H22O2S
Molecular Weight242.38 g/mol
Exact Mass242.13
IUPAC Namemethyl (E,3E)-3-(ethylsulfanylmethylidene)non-4-enoate
SMILESCCCC/C=C/C(=C/SCC)CC(=O)OC
InChIInChI=1S/C13H22O2S/c1-4-6-7-8-9-12(11-16-5-2)10-13(14)15-3/h8-9,11H,4-7,10H2,1-3H3/b9-8+,12-11-
InChIKeyCHGVIXHAJKHVFR-UPDVNHGHSA-N
XLogP3.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.38
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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ethyl (3Z,5E)-6-ethylsulfanyl-4-fluoro-3-methylhepta-3,5-dienoate
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methyl (E)-5-ethylsulfanyl-5-methyl-2-propan-2-ylhex-3-enoate
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methyl (4E)-2-(methylsulfanyl)-4-nonenoate
CID 24972016
Ethyl 2-(cyclohex-2-en-1-ylidenemethylsulfanyl)acetate
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Ethyl2-(2H-thiopyran-4-yl)acetate
CID 127256704
methyl (3Z,5Z)-3-methyldeca-3,5-dienoate
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methyl (1R)-2-cyclohexa-2,4-dien-1-ylsulfanylcyclohexa-2,4-diene-1-carboxylate
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CID 141349454

Frequently Asked Questions

What is the IUPAC name of methyl (E,3E)-3-(ethylsulfanylmethylidene)non-4-enoate?
The IUPAC name of methyl (E,3E)-3-(ethylsulfanylmethylidene)non-4-enoate (CID 11085961) is methyl (E,3E)-3-(ethylsulfanylmethylidene)non-4-enoate.
What is the SMILES notation for methyl (E,3E)-3-(ethylsulfanylmethylidene)non-4-enoate?
The canonical SMILES for methyl (E,3E)-3-(ethylsulfanylmethylidene)non-4-enoate is CCCC/C=C/C(=C/SCC)CC(=O)OC.
What is the InChIKey of methyl (E,3E)-3-(ethylsulfanylmethylidene)non-4-enoate?
The InChIKey is CHGVIXHAJKHVFR-UPDVNHGHSA-N. The full InChI is InChI=1S/C13H22O2S/c1-4-6-7-8-9-12(11-16-5-2)10-13(14)15-3/h8-9,11H,4-7,10H2,1-3H3/b9-8+,12-11-.
What are the key properties of methyl (E,3E)-3-(ethylsulfanylmethylidene)non-4-enoate?
methyl (E,3E)-3-(ethylsulfanylmethylidene)non-4-enoate has a molecular weight of 242.38 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,3E)-3-(ethylsulfanylmethylidene)non-4-enoate is sourced from PubChem (CID 11085961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).