2,2-bis(hydroxymethyl)propane-1,3-diol;[(2R,3S)-2,3,4-tris(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate

C25H38O12 — CID 88603957

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;[(2R,3S)-2,3,4-tris(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC[C@H](OC(=O)C(=C)C)[C@@H](COC(=O)C(=C)C)OC(=O)C(=C)C.OCC(CO)(CO)CO
InChIInChI=1S/C20H26O8.C5H12O4/c1-11(2)17(21)25-9-15(27-19(23)13(5)6)16(28-20(24)14(7)8)10-26-18(22)12(3)4;6-1-5(2-7,3-8)4-9/h15-16H,1,3,5,7,9-10H2,2,4,6,8H3;6-9H,1-4H2/t15-,16+;
InChIKeyAXISYMPXWMLGHG-FAESNJTISA-N
MW530.57 g/mol
LogP0.14
Rot. Bonds15

About 2,2-bis(hydroxymethyl)propane-1,3-diol;[(2R,3S)-2,3,4-tris(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate

2,2-bis(hydroxymethyl)propane-1,3-diol;[(2R,3S)-2,3,4-tris(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate (PubChem CID 88603957) has the molecular formula C25H38O12 and a molecular weight of 530.57 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;[(2R,3S)-2,3,4-tris(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;[(2R,3S)-2,3,4-tris(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
PubChem CID88603957
Molecular FormulaC25H38O12
Molecular Weight530.57 g/mol
Exact Mass530.24
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;[(2R,3S)-2,3,4-tris(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC[C@H](OC(=O)C(=C)C)[C@@H](COC(=O)C(=C)C)OC(=O)C(=C)C.OCC(CO)(CO)CO
InChIInChI=1S/C20H26O8.C5H12O4/c1-11(2)17(21)25-9-15(27-19(23)13(5)6)16(28-20(24)14(7)8)10-26-18(22)12(3)4;6-1-5(2-7,3-8)4-9/h15-16H,1,3,5,7,9-10H2,2,4,6,8H3;6-9H,1-4H2/t15-,16+;
InChIKeyAXISYMPXWMLGHG-FAESNJTISA-N
XLogP0.14
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.57
LogP ≤ 50.14
H-Bond Donors ≤ 54
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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Related Compounds

[3,4-bis[(2-fluoro-2-methylpropanoyl)oxy]-2-(2-methylprop-2-enoyloxy)butyl] 2-fluoro-2-methylpropanoate
CID 134298011
[(2S)-2-hydroxy-2-(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate
CID 88713969
ethane-1,2-diol;[3-hydroxy-2-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 22129264
bis(ethane-1,2-diol);ethene;2-(2-methylprop-2-enoyloxy)propyl 2-methylprop-2-enoate
CID 173326702
[3,4-bis[(2,2-difluoro-3-methylbutanoyl)oxy]-2-(2-methylprop-2-enoyloxy)butyl] 2,2-difluoro-3-methylbutanoate
CID 134298038
2,3,3-trimethoxypropyl 2-methylprop-2-enoate
CID 123499997
[(2R,3S,4R,5R)-4,5-dihydroxy-2,3-bis(2-methylprop-2-enoyloxy)-6-oxohexyl] 2-methylprop-2-enoate
CID 87395741
ethane-1,2-diol;[2-methoxy-2-(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate
CID 87169157
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-methylpropyl 2-methylprop-2-enoate;tris(prop-2-enoic acid)
CID 162192906
[3-hydroxy-2-(methylamino)propyl] 2-methylprop-2-enoate
CID 147479028
2-[2-[2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl 2-methylprop-2-enoate
CID 18762108
[2-(tert-butylamino)-2-(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate
CID 22750442

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;[(2R,3S)-2,3,4-tris(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;[(2R,3S)-2,3,4-tris(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate (CID 88603957) is 2,2-bis(hydroxymethyl)propane-1,3-diol;[(2R,3S)-2,3,4-tris(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;[(2R,3S)-2,3,4-tris(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;[(2R,3S)-2,3,4-tris(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC[C@H](OC(=O)C(=C)C)[C@@H](COC(=O)C(=C)C)OC(=O)C(=C)C.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;[(2R,3S)-2,3,4-tris(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate?
The InChIKey is AXISYMPXWMLGHG-FAESNJTISA-N. The full InChI is InChI=1S/C20H26O8.C5H12O4/c1-11(2)17(21)25-9-15(27-19(23)13(5)6)16(28-20(24)14(7)8)10-26-18(22)12(3)4;6-1-5(2-7,3-8)4-9/h15-16H,1,3,5,7,9-10H2,2,4,6,8H3;6-9H,1-4H2/t15-,16+;.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;[(2R,3S)-2,3,4-tris(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate?
2,2-bis(hydroxymethyl)propane-1,3-diol;[(2R,3S)-2,3,4-tris(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate has a molecular weight of 530.57 g/mol, XLogP of 0.14, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;[(2R,3S)-2,3,4-tris(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate is sourced from PubChem (CID 88603957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).