diethyl (2E,11E)-7-methylsulfonyloxytrideca-2,11-dienedioate

C18H30O7S — CID 134883452

IUPACdiethyl (2E,11E)-7-methylsulfonyloxytrideca-2,11-dienedioate
SMILESCCOC(=O)/C=C/CCCC(CCC/C=C/C(=O)OCC)OS(C)(=O)=O
InChIInChI=1S/C18H30O7S/c1-4-23-17(19)14-10-6-8-12-16(25-26(3,21)22)13-9-7-11-15-18(20)24-5-2/h10-11,14-16H,4-9,12-13H2,1-3H3/b14-10+,15-11+
InChIKeyQZGZJVBOPNTAMP-WFYKWJGLSA-N
MW390.50 g/mol
LogP2.91
Rot. Bonds14

About diethyl (2E,11E)-7-methylsulfonyloxytrideca-2,11-dienedioate

diethyl (2E,11E)-7-methylsulfonyloxytrideca-2,11-dienedioate (PubChem CID 134883452) has the molecular formula C18H30O7S and a molecular weight of 390.50 g/mol. Its IUPAC name is diethyl (2E,11E)-7-methylsulfonyloxytrideca-2,11-dienedioate.

Molecular Properties

Compound Namediethyl (2E,11E)-7-methylsulfonyloxytrideca-2,11-dienedioate
PubChem CID134883452
Molecular FormulaC18H30O7S
Molecular Weight390.50 g/mol
Exact Mass390.17
IUPAC Namediethyl (2E,11E)-7-methylsulfonyloxytrideca-2,11-dienedioate
SMILESCCOC(=O)/C=C/CCCC(CCC/C=C/C(=O)OCC)OS(C)(=O)=O
InChIInChI=1S/C18H30O7S/c1-4-23-17(19)14-10-6-8-12-16(25-26(3,21)22)13-9-7-11-15-18(20)24-5-2/h10-11,14-16H,4-9,12-13H2,1-3H3/b14-10+,15-11+
InChIKeyQZGZJVBOPNTAMP-WFYKWJGLSA-N
XLogP2.91
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

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ethyl (2Z)-deca-2,9-dienoate
CID 141142906
ethyl 8-bromooct-2-enoate
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ethyl (E)-5-hydroxypent-2-enoate
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ethyl (2E,7E)-11-cyanoundeca-2,7-dienoate
CID 11053621

Frequently Asked Questions

What is the IUPAC name of diethyl (2E,11E)-7-methylsulfonyloxytrideca-2,11-dienedioate?
The IUPAC name of diethyl (2E,11E)-7-methylsulfonyloxytrideca-2,11-dienedioate (CID 134883452) is diethyl (2E,11E)-7-methylsulfonyloxytrideca-2,11-dienedioate.
What is the SMILES notation for diethyl (2E,11E)-7-methylsulfonyloxytrideca-2,11-dienedioate?
The canonical SMILES for diethyl (2E,11E)-7-methylsulfonyloxytrideca-2,11-dienedioate is CCOC(=O)/C=C/CCCC(CCC/C=C/C(=O)OCC)OS(C)(=O)=O.
What is the InChIKey of diethyl (2E,11E)-7-methylsulfonyloxytrideca-2,11-dienedioate?
The InChIKey is QZGZJVBOPNTAMP-WFYKWJGLSA-N. The full InChI is InChI=1S/C18H30O7S/c1-4-23-17(19)14-10-6-8-12-16(25-26(3,21)22)13-9-7-11-15-18(20)24-5-2/h10-11,14-16H,4-9,12-13H2,1-3H3/b14-10+,15-11+.
What are the key properties of diethyl (2E,11E)-7-methylsulfonyloxytrideca-2,11-dienedioate?
diethyl (2E,11E)-7-methylsulfonyloxytrideca-2,11-dienedioate has a molecular weight of 390.50 g/mol, XLogP of 2.91, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2E,11E)-7-methylsulfonyloxytrideca-2,11-dienedioate is sourced from PubChem (CID 134883452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).