1-O-(6-butoxy-6-oxohexyl) 4-O-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] (E)-but-2-enedioate

C23H38O9 — CID 58280937

IUPAC1-O-(6-butoxy-6-oxohexyl) 4-O-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] (E)-but-2-enedioate
SMILESCCCCOC(=O)CCCCCOC(=O)/C=C/C(=O)OCC(O)COC(=O)C(C)(C)CC
InChIInChI=1S/C23H38O9/c1-5-7-14-29-19(25)11-9-8-10-15-30-20(26)12-13-21(27)31-16-18(24)17-32-22(28)23(3,4)6-2/h12-13,18,24H,5-11,14-17H2,1-4H3/b13-12+
InChIKeyYACWQZNICJGIMF-OUKQBFOZSA-N
MW458.55 g/mol
LogP2.87
Rot. Bonds17

About 1-O-(6-butoxy-6-oxohexyl) 4-O-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] (E)-but-2-enedioate

1-O-(6-butoxy-6-oxohexyl) 4-O-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] (E)-but-2-enedioate (PubChem CID 58280937) has the molecular formula C23H38O9 and a molecular weight of 458.55 g/mol. Its IUPAC name is 1-O-(6-butoxy-6-oxohexyl) 4-O-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-(6-butoxy-6-oxohexyl) 4-O-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] (E)-but-2-enedioate
PubChem CID58280937
Molecular FormulaC23H38O9
Molecular Weight458.55 g/mol
Exact Mass458.25
IUPAC Name1-O-(6-butoxy-6-oxohexyl) 4-O-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] (E)-but-2-enedioate
SMILESCCCCOC(=O)CCCCCOC(=O)/C=C/C(=O)OCC(O)COC(=O)C(C)(C)CC
InChIInChI=1S/C23H38O9/c1-5-7-14-29-19(25)11-9-8-10-15-30-20(26)12-13-21(27)31-16-18(24)17-32-22(28)23(3,4)6-2/h12-13,18,24H,5-11,14-17H2,1-4H3/b13-12+
InChIKeyYACWQZNICJGIMF-OUKQBFOZSA-N
XLogP2.87
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-(6-butoxy-6-oxohexyl) 4-O-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] (E)-but-2-enedioate?
The IUPAC name of 1-O-(6-butoxy-6-oxohexyl) 4-O-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] (E)-but-2-enedioate (CID 58280937) is 1-O-(6-butoxy-6-oxohexyl) 4-O-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-(6-butoxy-6-oxohexyl) 4-O-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-(6-butoxy-6-oxohexyl) 4-O-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] (E)-but-2-enedioate is CCCCOC(=O)CCCCCOC(=O)/C=C/C(=O)OCC(O)COC(=O)C(C)(C)CC.
What is the InChIKey of 1-O-(6-butoxy-6-oxohexyl) 4-O-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] (E)-but-2-enedioate?
The InChIKey is YACWQZNICJGIMF-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H38O9/c1-5-7-14-29-19(25)11-9-8-10-15-30-20(26)12-13-21(27)31-16-18(24)17-32-22(28)23(3,4)6-2/h12-13,18,24H,5-11,14-17H2,1-4H3/b13-12+.
What are the key properties of 1-O-(6-butoxy-6-oxohexyl) 4-O-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] (E)-but-2-enedioate?
1-O-(6-butoxy-6-oxohexyl) 4-O-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] (E)-but-2-enedioate has a molecular weight of 458.55 g/mol, XLogP of 2.87, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(6-butoxy-6-oxohexyl) 4-O-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] (E)-but-2-enedioate is sourced from PubChem (CID 58280937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).