1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate

C20H36O4 — CID 42587879

IUPAC1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
SMILESCCCC[C@@H](CC)COC(=O)/C=C/C(=O)OC[C@@H](CC)CCCC
InChIInChI=1S/C20H36O4/c1-5-9-11-17(7-3)15-23-19(21)13-14-20(22)24-16-18(8-4)12-10-6-2/h13-14,17-18H,5-12,15-16H2,1-4H3/b14-13+/t17-,18+
InChIKeyROPXFXOUUANXRR-DBERZORGSA-N
MW340.50 g/mol
LogP5.06
Rot. Bonds14

About 1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate

1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate (PubChem CID 42587879) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is 1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
PubChem CID42587879
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
SMILESCCCC[C@@H](CC)COC(=O)/C=C/C(=O)OC[C@@H](CC)CCCC
InChIInChI=1S/C20H36O4/c1-5-9-11-17(7-3)15-23-19(21)13-14-20(22)24-16-18(8-4)12-10-6-2/h13-14,17-18H,5-12,15-16H2,1-4H3/b14-13+/t17-,18+
InChIKeyROPXFXOUUANXRR-DBERZORGSA-N
XLogP5.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate with MolForge

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Related Compounds

2-ethylhexyl 4-amino-4-oxobut-2-enoate
CID 54105365
2-ethylhexyl 3-sulfanylprop-2-enoate
CID 175439862
(Z)-4-[(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-4-oxobut-2-enoic acid
CID 174444791
bis(2-ethylpentyl) (Z)-but-2-enedioate
CID 171777570
bis(2-ethylhexyl) but-2-enedioate;dioctyltin
CID 158942844
2-ethylhexyl octadec-2-enoate
CID 91463457
[(2S)-2-ethylhexyl] prop-2-enoate
CID 6994086
bis(2-ethylhexyl) but-2-enedioate;ethenyl acetate
CID 158164701
bis(2-hexyldecyl) (E)-but-2-enedioate
CID 6366024
1-O-[(E)-dodec-2-enyl] 4-O-(2-ethylhexyl) (E)-but-2-enedioate
CID 91701294
bis(2-propylheptyl) (Z)-but-2-enedioate
CID 87108020
[(2S)-2-ethylhexyl] 3-phenylprop-2-enoate
CID 162860672

Frequently Asked Questions

What is the IUPAC name of 1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate?
The IUPAC name of 1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate (CID 42587879) is 1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate is CCCC[C@@H](CC)COC(=O)/C=C/C(=O)OC[C@@H](CC)CCCC.
What is the InChIKey of 1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate?
The InChIKey is ROPXFXOUUANXRR-DBERZORGSA-N. The full InChI is InChI=1S/C20H36O4/c1-5-9-11-17(7-3)15-23-19(21)13-14-20(22)24-16-18(8-4)12-10-6-2/h13-14,17-18H,5-12,15-16H2,1-4H3/b14-13+/t17-,18+.
What are the key properties of 1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate?
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate has a molecular weight of 340.50 g/mol, XLogP of 5.06, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate is sourced from PubChem (CID 42587879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).