diethyl (2E,3E)-2,3-di(pentylidene)butanedioate

C18H30O4 — CID 13182569

IUPACdiethyl (2E,3E)-2,3-di(pentylidene)butanedioate
SMILESCCCC/C=C(C(=O)OCC)\C(=C/CCCC)C(=O)OCC
InChIInChI=1S/C18H30O4/c1-5-9-11-13-15(17(19)21-7-3)16(14-12-10-6-2)18(20)22-8-4/h13-14H,5-12H2,1-4H3/b15-13+,16-14+
InChIKeyRDPYLPQXTHSQJH-WXUKJITCSA-N
MW310.43 g/mol
LogP4.35
Rot. Bonds11

About diethyl (2E,3E)-2,3-di(pentylidene)butanedioate

diethyl (2E,3E)-2,3-di(pentylidene)butanedioate (PubChem CID 13182569) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is diethyl (2E,3E)-2,3-di(pentylidene)butanedioate.

Molecular Properties

Compound Namediethyl (2E,3E)-2,3-di(pentylidene)butanedioate
PubChem CID13182569
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Namediethyl (2E,3E)-2,3-di(pentylidene)butanedioate
SMILESCCCC/C=C(C(=O)OCC)\C(=C/CCCC)C(=O)OCC
InChIInChI=1S/C18H30O4/c1-5-9-11-13-15(17(19)21-7-3)16(14-12-10-6-2)18(20)22-8-4/h13-14H,5-12H2,1-4H3/b15-13+,16-14+
InChIKeyRDPYLPQXTHSQJH-WXUKJITCSA-N
XLogP4.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (2E,3E)-2,3-di(pentylidene)butanedioate?
The IUPAC name of diethyl (2E,3E)-2,3-di(pentylidene)butanedioate (CID 13182569) is diethyl (2E,3E)-2,3-di(pentylidene)butanedioate.
What is the SMILES notation for diethyl (2E,3E)-2,3-di(pentylidene)butanedioate?
The canonical SMILES for diethyl (2E,3E)-2,3-di(pentylidene)butanedioate is CCCC/C=C(C(=O)OCC)\C(=C/CCCC)C(=O)OCC.
What is the InChIKey of diethyl (2E,3E)-2,3-di(pentylidene)butanedioate?
The InChIKey is RDPYLPQXTHSQJH-WXUKJITCSA-N. The full InChI is InChI=1S/C18H30O4/c1-5-9-11-13-15(17(19)21-7-3)16(14-12-10-6-2)18(20)22-8-4/h13-14H,5-12H2,1-4H3/b15-13+,16-14+.
What are the key properties of diethyl (2E,3E)-2,3-di(pentylidene)butanedioate?
diethyl (2E,3E)-2,3-di(pentylidene)butanedioate has a molecular weight of 310.43 g/mol, XLogP of 4.35, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2E,3E)-2,3-di(pentylidene)butanedioate is sourced from PubChem (CID 13182569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).