2-hydroxyethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxolan-2-yl 5-hydroxy-6-(2-oxopropanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate

C25H36O12 — CID 161071513

IUPAC2-hydroxyethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxolan-2-yl 5-hydroxy-6-(2-oxopropanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OCCO.CC(=O)C(=O)OC1C(O)C2CC(C(=O)OC3CCCO3)C1C2
InChIInChI=1S/C15H20O7.C6H10O3.C4H6O2/c1-7(16)14(18)22-13-9-5-8(12(13)17)6-10(9)15(19)21-11-3-2-4-20-11;1-5(2)6(8)9-4-3-7;1-3(2)4(5)6/h8-13,17H,2-6H2,1H3;7H,1,3-4H2,2H3;1H2,2H3,(H,5,6)
InChIKeyUESMBBXPSSPGCB-UHFFFAOYSA-N
MW528.55 g/mol
LogP0.93
Rot. Bonds8

About 2-hydroxyethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxolan-2-yl 5-hydroxy-6-(2-oxopropanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate

2-hydroxyethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxolan-2-yl 5-hydroxy-6-(2-oxopropanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 161071513) has the molecular formula C25H36O12 and a molecular weight of 528.55 g/mol. Its IUPAC name is 2-hydroxyethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxolan-2-yl 5-hydroxy-6-(2-oxopropanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxolan-2-yl 5-hydroxy-6-(2-oxopropanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID161071513
Molecular FormulaC25H36O12
Molecular Weight528.55 g/mol
Exact Mass528.22
IUPAC Name2-hydroxyethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxolan-2-yl 5-hydroxy-6-(2-oxopropanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OCCO.CC(=O)C(=O)OC1C(O)C2CC(C(=O)OC3CCCO3)C1C2
InChIInChI=1S/C15H20O7.C6H10O3.C4H6O2/c1-7(16)14(18)22-13-9-5-8(12(13)17)6-10(9)15(19)21-11-3-2-4-20-11;1-5(2)6(8)9-4-3-7;1-3(2)4(5)6/h8-13,17H,2-6H2,1H3;7H,1,3-4H2,2H3;1H2,2H3,(H,5,6)
InChIKeyUESMBBXPSSPGCB-UHFFFAOYSA-N
XLogP0.93
TPSA182.96 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.55
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-hydroxyethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxolan-2-yl 5-hydroxy-6-(2-oxopropanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

oxan-2-yl 5-hydroxy-6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
CID 18724147
oxan-2-yl 5,6-dihydroxybicyclo[2.2.1]heptane-2-carboxylate
CID 140997261
2-hydroxyethyl 2-methylprop-2-enoate;oxiran-2-ylmethanol
CID 131732609
2-methylprop-2-enoic acid;oxolan-2-yl prop-2-enoate
CID 159532508
2-[2-(2-hydroxyethoxy)ethoxy]ethanol;2-hydroxyethyl 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid)
CID 173303498
oxolan-2-yl 2-methylprop-2-eneperoxoate
CID 141130125
5-[4-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-(oxolan-2-yloxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-methoxycarbonyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid;methane
CID 158500761
[3-(2-methylprop-2-enoyloxy)oxan-2-yl]methyl 2-methylprop-2-enoate
CID 129143087
2-hydroxyethyl 2-methylprop-2-enoate;2-methylpropan-2-ol
CID 161086625
2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 86750009
2-hydroxyethyl 2,2-dimethylbutanoate;oxan-2-yl 2,2-dimethylbutanoate
CID 158680626
ethanol;oxolan-2-ylmethyl 2-methylprop-2-enoate
CID 67764408

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxolan-2-yl 5-hydroxy-6-(2-oxopropanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 2-hydroxyethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxolan-2-yl 5-hydroxy-6-(2-oxopropanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate (CID 161071513) is 2-hydroxyethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxolan-2-yl 5-hydroxy-6-(2-oxopropanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 2-hydroxyethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxolan-2-yl 5-hydroxy-6-(2-oxopropanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 2-hydroxyethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxolan-2-yl 5-hydroxy-6-(2-oxopropanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate is C=C(C)C(=O)O.C=C(C)C(=O)OCCO.CC(=O)C(=O)OC1C(O)C2CC(C(=O)OC3CCCO3)C1C2.
What is the InChIKey of 2-hydroxyethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxolan-2-yl 5-hydroxy-6-(2-oxopropanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is UESMBBXPSSPGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O7.C6H10O3.C4H6O2/c1-7(16)14(18)22-13-9-5-8(12(13)17)6-10(9)15(19)21-11-3-2-4-20-11;1-5(2)6(8)9-4-3-7;1-3(2)4(5)6/h8-13,17H,2-6H2,1H3;7H,1,3-4H2,2H3;1H2,2H3,(H,5,6).
What are the key properties of 2-hydroxyethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxolan-2-yl 5-hydroxy-6-(2-oxopropanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate?
2-hydroxyethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxolan-2-yl 5-hydroxy-6-(2-oxopropanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 528.55 g/mol, XLogP of 0.93, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxolan-2-yl 5-hydroxy-6-(2-oxopropanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 161071513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).