bis(2-ethyl-3-hydroxyhexyl) but-2-enedioate

C20H36O6 — CID 54562434

IUPACbis(2-ethyl-3-hydroxyhexyl) but-2-enedioate
SMILESCCCC(O)C(CC)COC(=O)C=CC(=O)OCC(CC)C(O)CCC
InChIInChI=1S/C20H36O6/c1-5-9-17(21)15(7-3)13-25-19(23)11-12-20(24)26-14-16(8-4)18(22)10-6-2/h11-12,15-18,21-22H,5-10,13-14H2,1-4H3
InChIKeyZRMODCWIMDEFOC-UHFFFAOYSA-N
MW372.50 g/mol
LogP3.00
Rot. Bonds14

About bis(2-ethyl-3-hydroxyhexyl) but-2-enedioate

bis(2-ethyl-3-hydroxyhexyl) but-2-enedioate (PubChem CID 54562434) has the molecular formula C20H36O6 and a molecular weight of 372.50 g/mol. Its IUPAC name is bis(2-ethyl-3-hydroxyhexyl) but-2-enedioate.

Molecular Properties

Compound Namebis(2-ethyl-3-hydroxyhexyl) but-2-enedioate
PubChem CID54562434
Molecular FormulaC20H36O6
Molecular Weight372.50 g/mol
Exact Mass372.25
IUPAC Namebis(2-ethyl-3-hydroxyhexyl) but-2-enedioate
SMILESCCCC(O)C(CC)COC(=O)C=CC(=O)OCC(CC)C(O)CCC
InChIInChI=1S/C20H36O6/c1-5-9-17(21)15(7-3)13-25-19(23)11-12-20(24)26-14-16(8-4)18(22)10-6-2/h11-12,15-18,21-22H,5-10,13-14H2,1-4H3
InChIKeyZRMODCWIMDEFOC-UHFFFAOYSA-N
XLogP3.00
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(2-ethylpentyl) (Z)-but-2-enedioate
CID 171777570
bis(2-ethyl-3-hydroxyhexyl) decanedioate
CID 134229647
3-(methoxymethyl)heptan-4-ol
CID 83051551
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
bis(2-propylheptyl) (Z)-but-2-enedioate
CID 87108020
bis(3-hydroxyhexyl) but-2-enedioate
CID 173404928
4-O-hexan-3-yl 1-O-(2-methylpropyl) (E)-but-2-enedioate
CID 91721924
3-(aminomethyl)heptan-4-ol
CID 54499673
1-O-(2-ethoxyethyl) 4-O-(2-hydroxypentyl) (E)-but-2-enedioate
CID 141044787
bis(2-hexyldecyl) (E)-but-2-enedioate
CID 6366024
2-ethylhexyl 4-amino-4-oxobut-2-enoate
CID 54105365
2-(1-hydroxyethyl)pentyl prop-2-enoate
CID 152751756

Frequently Asked Questions

What is the IUPAC name of bis(2-ethyl-3-hydroxyhexyl) but-2-enedioate?
The IUPAC name of bis(2-ethyl-3-hydroxyhexyl) but-2-enedioate (CID 54562434) is bis(2-ethyl-3-hydroxyhexyl) but-2-enedioate.
What is the SMILES notation for bis(2-ethyl-3-hydroxyhexyl) but-2-enedioate?
The canonical SMILES for bis(2-ethyl-3-hydroxyhexyl) but-2-enedioate is CCCC(O)C(CC)COC(=O)C=CC(=O)OCC(CC)C(O)CCC.
What is the InChIKey of bis(2-ethyl-3-hydroxyhexyl) but-2-enedioate?
The InChIKey is ZRMODCWIMDEFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O6/c1-5-9-17(21)15(7-3)13-25-19(23)11-12-20(24)26-14-16(8-4)18(22)10-6-2/h11-12,15-18,21-22H,5-10,13-14H2,1-4H3.
What are the key properties of bis(2-ethyl-3-hydroxyhexyl) but-2-enedioate?
bis(2-ethyl-3-hydroxyhexyl) but-2-enedioate has a molecular weight of 372.50 g/mol, XLogP of 3.00, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethyl-3-hydroxyhexyl) but-2-enedioate is sourced from PubChem (CID 54562434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).