diethyl (2E,3E)-2,3-di(hexan-2-ylidene)butanedioate

C20H34O4 — CID 135017370

IUPACdiethyl (2E,3E)-2,3-di(hexan-2-ylidene)butanedioate
SMILESCCCC/C(C)=C(C(=O)OCC)\C(C(=O)OCC)=C(\C)CCCC
InChIInChI=1S/C20H34O4/c1-7-11-13-15(5)17(19(21)23-9-3)18(20(22)24-10-4)16(6)14-12-8-2/h7-14H2,1-6H3/b17-15+,18-16+
InChIKeyYCHIZEFTGHKNHS-YTEMWHBBSA-N
MW338.49 g/mol
LogP5.13
Rot. Bonds11

About diethyl (2E,3E)-2,3-di(hexan-2-ylidene)butanedioate

diethyl (2E,3E)-2,3-di(hexan-2-ylidene)butanedioate (PubChem CID 135017370) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is diethyl (2E,3E)-2,3-di(hexan-2-ylidene)butanedioate.

Molecular Properties

Compound Namediethyl (2E,3E)-2,3-di(hexan-2-ylidene)butanedioate
PubChem CID135017370
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Namediethyl (2E,3E)-2,3-di(hexan-2-ylidene)butanedioate
SMILESCCCC/C(C)=C(C(=O)OCC)\C(C(=O)OCC)=C(\C)CCCC
InChIInChI=1S/C20H34O4/c1-7-11-13-15(5)17(19(21)23-9-3)18(20(22)24-10-4)16(6)14-12-8-2/h7-14H2,1-6H3/b17-15+,18-16+
InChIKeyYCHIZEFTGHKNHS-YTEMWHBBSA-N
XLogP5.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.49
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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(hexan-2-ylidene)butanedioate?
The IUPAC name of diethyl (2E,3E)-2,3-di(hexan-2-ylidene)butanedioate (CID 135017370) is diethyl (2E,3E)-2,3-di(hexan-2-ylidene)butanedioate.
What is the SMILES notation for diethyl (2E,3E)-2,3-di(hexan-2-ylidene)butanedioate?
The canonical SMILES for diethyl (2E,3E)-2,3-di(hexan-2-ylidene)butanedioate is CCCC/C(C)=C(C(=O)OCC)\C(C(=O)OCC)=C(\C)CCCC.
What is the InChIKey of diethyl (2E,3E)-2,3-di(hexan-2-ylidene)butanedioate?
The InChIKey is YCHIZEFTGHKNHS-YTEMWHBBSA-N. The full InChI is InChI=1S/C20H34O4/c1-7-11-13-15(5)17(19(21)23-9-3)18(20(22)24-10-4)16(6)14-12-8-2/h7-14H2,1-6H3/b17-15+,18-16+.
What are the key properties of diethyl (2E,3E)-2,3-di(hexan-2-ylidene)butanedioate?
diethyl (2E,3E)-2,3-di(hexan-2-ylidene)butanedioate has a molecular weight of 338.49 g/mol, XLogP of 5.13, 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(hexan-2-ylidene)butanedioate is sourced from PubChem (CID 135017370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).