diethyl 2-[(E)-6-methylsulfanylhex-3-en-2-yl]propanedioate

C14H24O4S — CID 10565315

IUPACdiethyl 2-[(E)-6-methylsulfanylhex-3-en-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)/C=C/CCSC
InChIInChI=1S/C14H24O4S/c1-5-17-13(15)12(14(16)18-6-2)11(3)9-7-8-10-19-4/h7,9,11-12H,5-6,8,10H2,1-4H3/b9-7+
InChIKeyWAGQOZKPYFOVCM-VQHVLOKHSA-N
MW288.41 g/mol
LogP2.67
Rot. Bonds9

About diethyl 2-[(E)-6-methylsulfanylhex-3-en-2-yl]propanedioate

diethyl 2-[(E)-6-methylsulfanylhex-3-en-2-yl]propanedioate (PubChem CID 10565315) has the molecular formula C14H24O4S and a molecular weight of 288.41 g/mol. Its IUPAC name is diethyl 2-[(E)-6-methylsulfanylhex-3-en-2-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-6-methylsulfanylhex-3-en-2-yl]propanedioate
PubChem CID10565315
Molecular FormulaC14H24O4S
Molecular Weight288.41 g/mol
Exact Mass288.14
IUPAC Namediethyl 2-[(E)-6-methylsulfanylhex-3-en-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)/C=C/CCSC
InChIInChI=1S/C14H24O4S/c1-5-17-13(15)12(14(16)18-6-2)11(3)9-7-8-10-19-4/h7,9,11-12H,5-6,8,10H2,1-4H3/b9-7+
InChIKeyWAGQOZKPYFOVCM-VQHVLOKHSA-N
XLogP2.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-6-methylsulfanylhex-3-en-2-yl]propanedioate?
The IUPAC name of diethyl 2-[(E)-6-methylsulfanylhex-3-en-2-yl]propanedioate (CID 10565315) is diethyl 2-[(E)-6-methylsulfanylhex-3-en-2-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(E)-6-methylsulfanylhex-3-en-2-yl]propanedioate?
The canonical SMILES for diethyl 2-[(E)-6-methylsulfanylhex-3-en-2-yl]propanedioate is CCOC(=O)C(C(=O)OCC)C(C)/C=C/CCSC.
What is the InChIKey of diethyl 2-[(E)-6-methylsulfanylhex-3-en-2-yl]propanedioate?
The InChIKey is WAGQOZKPYFOVCM-VQHVLOKHSA-N. The full InChI is InChI=1S/C14H24O4S/c1-5-17-13(15)12(14(16)18-6-2)11(3)9-7-8-10-19-4/h7,9,11-12H,5-6,8,10H2,1-4H3/b9-7+.
What are the key properties of diethyl 2-[(E)-6-methylsulfanylhex-3-en-2-yl]propanedioate?
diethyl 2-[(E)-6-methylsulfanylhex-3-en-2-yl]propanedioate has a molecular weight of 288.41 g/mol, XLogP of 2.67, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-6-methylsulfanylhex-3-en-2-yl]propanedioate is sourced from PubChem (CID 10565315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).