[3,4-dihydroxy-2,3-bis(hydroxymethyl)-1,2-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate

C18H26O10 — CID 139612104

IUPAC[3,4-dihydroxy-2,3-bis(hydroxymethyl)-1,2-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(OC(=O)C(=C)C)C(CO)(OC(=O)C(=C)C)C(O)(CO)CO
InChIInChI=1S/C18H26O10/c1-10(2)13(22)26-16(27-14(23)11(3)4)18(9-21,17(25,7-19)8-20)28-15(24)12(5)6/h16,19-21,25H,1,3,5,7-9H2,2,4,6H3
InChIKeyYLSOLUABWSHBIE-UHFFFAOYSA-N
MW402.40 g/mol
LogP-0.88
Rot. Bonds11

About [3,4-dihydroxy-2,3-bis(hydroxymethyl)-1,2-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate

[3,4-dihydroxy-2,3-bis(hydroxymethyl)-1,2-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate (PubChem CID 139612104) has the molecular formula C18H26O10 and a molecular weight of 402.40 g/mol. Its IUPAC name is [3,4-dihydroxy-2,3-bis(hydroxymethyl)-1,2-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3,4-dihydroxy-2,3-bis(hydroxymethyl)-1,2-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
PubChem CID139612104
Molecular FormulaC18H26O10
Molecular Weight402.40 g/mol
Exact Mass402.15
IUPAC Name[3,4-dihydroxy-2,3-bis(hydroxymethyl)-1,2-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(OC(=O)C(=C)C)C(CO)(OC(=O)C(=C)C)C(O)(CO)CO
InChIInChI=1S/C18H26O10/c1-10(2)13(22)26-16(27-14(23)11(3)4)18(9-21,17(25,7-19)8-20)28-15(24)12(5)6/h16,19-21,25H,1,3,5,7-9H2,2,4,6H3
InChIKeyYLSOLUABWSHBIE-UHFFFAOYSA-N
XLogP-0.88
TPSA159.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 5-0.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-hydroxy-1,1-bis(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate
CID 139619196
1,1-dihydroxyethyl 2-methylprop-2-enoate
CID 54314895
[1-hydroxy-2-(hydroxymethyl)-2-(2-methylprop-2-enoyloxy)nonan-3-yl] 2-methylprop-2-enoate
CID 139929012
[1-hydroxy-4-(hydroxymethyl)-5-methyl-1-(2-methylprop-2-enoyloxy)-4-propan-2-ylhexyl] 2-methylprop-2-enoate
CID 153344762
[1,4-dihydroxy-2-(hydroxymethyl)-3-methylbutan-2-yl] 2-methylprop-2-enoate
CID 22174301
[1,1-dihydroxy-1-(2-methylprop-2-enoyloxy)tridecan-2-yl] 2-methylprop-2-enoate
CID 140578349
[4-hydroxy-5,5-dimethyl-4-(2-methylprop-2-enoyloxy)hexan-3-yl] 2-methylprop-2-enoate
CID 156636376
[4-hydroxy-3,3-bis(hydroxymethyl)-1,1-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 172736329
[4-hydroxy-1,1-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 87402298
propan-2-yl 2-methylprop-2-enoate
CID 146421311
[2-hydroxy-1-[2-(2-hydroxyethoxy)ethoxy]-2-(2-methylprop-2-enoyloxy)-2-phenoxyethyl] 2-methylprop-2-enoate
CID 140663796
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

Frequently Asked Questions

What is the IUPAC name of [3,4-dihydroxy-2,3-bis(hydroxymethyl)-1,2-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate?
The IUPAC name of [3,4-dihydroxy-2,3-bis(hydroxymethyl)-1,2-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate (CID 139612104) is [3,4-dihydroxy-2,3-bis(hydroxymethyl)-1,2-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3,4-dihydroxy-2,3-bis(hydroxymethyl)-1,2-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate?
The canonical SMILES for [3,4-dihydroxy-2,3-bis(hydroxymethyl)-1,2-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(OC(=O)C(=C)C)C(CO)(OC(=O)C(=C)C)C(O)(CO)CO.
What is the InChIKey of [3,4-dihydroxy-2,3-bis(hydroxymethyl)-1,2-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate?
The InChIKey is YLSOLUABWSHBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O10/c1-10(2)13(22)26-16(27-14(23)11(3)4)18(9-21,17(25,7-19)8-20)28-15(24)12(5)6/h16,19-21,25H,1,3,5,7-9H2,2,4,6H3.
What are the key properties of [3,4-dihydroxy-2,3-bis(hydroxymethyl)-1,2-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate?
[3,4-dihydroxy-2,3-bis(hydroxymethyl)-1,2-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate has a molecular weight of 402.40 g/mol, XLogP of -0.88, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-dihydroxy-2,3-bis(hydroxymethyl)-1,2-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate is sourced from PubChem (CID 139612104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).