diethyl 2,5-bis(2-methoxyethyl)hex-3-enedioate

C16H28O6 — CID 86757159

IUPACdiethyl 2,5-bis(2-methoxyethyl)hex-3-enedioate
SMILESCCOC(=O)C(C=CC(CCOC)C(=O)OCC)CCOC
InChIInChI=1S/C16H28O6/c1-5-21-15(17)13(9-11-19-3)7-8-14(10-12-20-4)16(18)22-6-2/h7-8,13-14H,5-6,9-12H2,1-4H3
InChIKeyWITKXNWECRSLRC-UHFFFAOYSA-N
MW316.39 g/mol
LogP1.97
Rot. Bonds12

About diethyl 2,5-bis(2-methoxyethyl)hex-3-enedioate

diethyl 2,5-bis(2-methoxyethyl)hex-3-enedioate (PubChem CID 86757159) has the molecular formula C16H28O6 and a molecular weight of 316.39 g/mol. Its IUPAC name is diethyl 2,5-bis(2-methoxyethyl)hex-3-enedioate.

Molecular Properties

Compound Namediethyl 2,5-bis(2-methoxyethyl)hex-3-enedioate
PubChem CID86757159
Molecular FormulaC16H28O6
Molecular Weight316.39 g/mol
Exact Mass316.19
IUPAC Namediethyl 2,5-bis(2-methoxyethyl)hex-3-enedioate
SMILESCCOC(=O)C(C=CC(CCOC)C(=O)OCC)CCOC
InChIInChI=1S/C16H28O6/c1-5-21-15(17)13(9-11-19-3)7-8-14(10-12-20-4)16(18)22-6-2/h7-8,13-14H,5-6,9-12H2,1-4H3
InChIKeyWITKXNWECRSLRC-UHFFFAOYSA-N
XLogP1.97
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2,5-bis(2-methoxyethyl)hex-3-enedioate?
The IUPAC name of diethyl 2,5-bis(2-methoxyethyl)hex-3-enedioate (CID 86757159) is diethyl 2,5-bis(2-methoxyethyl)hex-3-enedioate.
What is the SMILES notation for diethyl 2,5-bis(2-methoxyethyl)hex-3-enedioate?
The canonical SMILES for diethyl 2,5-bis(2-methoxyethyl)hex-3-enedioate is CCOC(=O)C(C=CC(CCOC)C(=O)OCC)CCOC.
What is the InChIKey of diethyl 2,5-bis(2-methoxyethyl)hex-3-enedioate?
The InChIKey is WITKXNWECRSLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O6/c1-5-21-15(17)13(9-11-19-3)7-8-14(10-12-20-4)16(18)22-6-2/h7-8,13-14H,5-6,9-12H2,1-4H3.
What are the key properties of diethyl 2,5-bis(2-methoxyethyl)hex-3-enedioate?
diethyl 2,5-bis(2-methoxyethyl)hex-3-enedioate has a molecular weight of 316.39 g/mol, XLogP of 1.97, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,5-bis(2-methoxyethyl)hex-3-enedioate is sourced from PubChem (CID 86757159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).