4-O-[2,3-bis[[4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy]propyl] 1-O-(2-ethylhexyl) but-2-enedioate

C39H62O12 — CID 53446572

IUPAC4-O-[2,3-bis[[4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy]propyl] 1-O-(2-ethylhexyl) but-2-enedioate
SMILESCCCCC(CC)COC(=O)C=CC(=O)OCC(COC(=O)C=CC(=O)OCC(CC)CCCC)OC(=O)C=CC(=O)OCC(CC)CCCC
InChIInChI=1S/C39H62O12/c1-7-13-16-30(10-4)25-46-34(40)19-21-37(43)49-28-33(51-39(45)24-23-36(42)48-27-32(12-6)18-15-9-3)29-50-38(44)22-20-35(41)47-26-31(11-5)17-14-8-2/h19-24,30-33H,7-18,25-29H2,1-6H3
InChIKeyKIYBJPDCYKHDEI-UHFFFAOYSA-N
MW722.91 g/mol
LogP6.93
Rot. Bonds29

About 4-O-[2,3-bis[[4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy]propyl] 1-O-(2-ethylhexyl) but-2-enedioate

4-O-[2,3-bis[[4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy]propyl] 1-O-(2-ethylhexyl) but-2-enedioate (PubChem CID 53446572) has the molecular formula C39H62O12 and a molecular weight of 722.91 g/mol. Its IUPAC name is 4-O-[2,3-bis[[4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy]propyl] 1-O-(2-ethylhexyl) but-2-enedioate.

Molecular Properties

Compound Name4-O-[2,3-bis[[4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy]propyl] 1-O-(2-ethylhexyl) but-2-enedioate
PubChem CID53446572
Molecular FormulaC39H62O12
Molecular Weight722.91 g/mol
Exact Mass722.42
IUPAC Name4-O-[2,3-bis[[4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy]propyl] 1-O-(2-ethylhexyl) but-2-enedioate
SMILESCCCCC(CC)COC(=O)C=CC(=O)OCC(COC(=O)C=CC(=O)OCC(CC)CCCC)OC(=O)C=CC(=O)OCC(CC)CCCC
InChIInChI=1S/C39H62O12/c1-7-13-16-30(10-4)25-46-34(40)19-21-37(43)49-28-33(51-39(45)24-23-36(42)48-27-32(12-6)18-15-9-3)29-50-38(44)22-20-35(41)47-26-31(11-5)17-14-8-2/h19-24,30-33H,7-18,25-29H2,1-6H3
InChIKeyKIYBJPDCYKHDEI-UHFFFAOYSA-N
XLogP6.93
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.91
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-[2,3-bis[[4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy]propyl] 1-O-(2-ethylhexyl) but-2-enedioate?
The IUPAC name of 4-O-[2,3-bis[[4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy]propyl] 1-O-(2-ethylhexyl) but-2-enedioate (CID 53446572) is 4-O-[2,3-bis[[4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy]propyl] 1-O-(2-ethylhexyl) but-2-enedioate.
What is the SMILES notation for 4-O-[2,3-bis[[4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy]propyl] 1-O-(2-ethylhexyl) but-2-enedioate?
The canonical SMILES for 4-O-[2,3-bis[[4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy]propyl] 1-O-(2-ethylhexyl) but-2-enedioate is CCCCC(CC)COC(=O)C=CC(=O)OCC(COC(=O)C=CC(=O)OCC(CC)CCCC)OC(=O)C=CC(=O)OCC(CC)CCCC.
What is the InChIKey of 4-O-[2,3-bis[[4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy]propyl] 1-O-(2-ethylhexyl) but-2-enedioate?
The InChIKey is KIYBJPDCYKHDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H62O12/c1-7-13-16-30(10-4)25-46-34(40)19-21-37(43)49-28-33(51-39(45)24-23-36(42)48-27-32(12-6)18-15-9-3)29-50-38(44)22-20-35(41)47-26-31(11-5)17-14-8-2/h19-24,30-33H,7-18,25-29H2,1-6H3.
What are the key properties of 4-O-[2,3-bis[[4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy]propyl] 1-O-(2-ethylhexyl) but-2-enedioate?
4-O-[2,3-bis[[4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy]propyl] 1-O-(2-ethylhexyl) but-2-enedioate has a molecular weight of 722.91 g/mol, XLogP of 6.93, 29 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2,3-bis[[4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy]propyl] 1-O-(2-ethylhexyl) but-2-enedioate is sourced from PubChem (CID 53446572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).