4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl butanedioate

C12H18O7 — CID 89001607

IUPAC4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl butanedioate
SMILESC=C(C)C(=O)OCC(O)COC(=O)CCC(=O)OC
InChIInChI=1S/C12H18O7/c1-8(2)12(16)19-7-9(13)6-18-11(15)5-4-10(14)17-3/h9,13H,1,4-7H2,2-3H3
InChIKeyYFCLMCRNEMXMHX-UHFFFAOYSA-N
MW274.27 g/mol
LogP-0.04
Rot. Bonds8

About 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl butanedioate

4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl butanedioate (PubChem CID 89001607) has the molecular formula C12H18O7 and a molecular weight of 274.27 g/mol. Its IUPAC name is 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl butanedioate.

Molecular Properties

Compound Name4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl butanedioate
PubChem CID89001607
Molecular FormulaC12H18O7
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Name4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl butanedioate
SMILESC=C(C)C(=O)OCC(O)COC(=O)CCC(=O)OC
InChIInChI=1S/C12H18O7/c1-8(2)12(16)19-7-9(13)6-18-11(15)5-4-10(14)17-3/h9,13H,1,4-7H2,2-3H3
InChIKeyYFCLMCRNEMXMHX-UHFFFAOYSA-N
XLogP-0.04
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1-O-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanedioate
CID 170691807
(2-hydroxy-3-methoxycarbonyloxypropyl) 2-methylprop-2-enoate
CID 139917348
(2-hydroxy-3-propanoyloxypropyl) 2-methylprop-2-enoate
CID 20746567
(2-hydroxy-3-methoxypropyl) 2-methylprop-2-enoate
CID 15315335
bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (E)-hex-3-enedioate
CID 20697152
4-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butoxy]-4-oxobutanoic acid
CID 87260744
[2-hydroxy-3-[3-(2-methylaziridin-1-yl)propanoyloxy]propyl] 2-methylprop-2-enoate
CID 58210218
methyl 4-hydroxy-2-methylidene-5-(2-methylprop-2-enoyloxy)pentanoate
CID 174987309
[2-hydroxy-3-[3-[4-(methylamino)phenyl]propanoyloxy]propyl] 2-methylprop-2-enoate
CID 118031046
[3-[3-[[3-(3-formyloxy-2-hydroxypropoxy)-3-oxopropyl]disulfanyl]propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 139453971
[2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]ethoxy]ethoxy]propyl] 2-methylprop-2-enoate
CID 12800792
tributyl-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]phosphanium acetate
CID 10896068

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl butanedioate?
The IUPAC name of 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl butanedioate (CID 89001607) is 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl butanedioate.
What is the SMILES notation for 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl butanedioate?
The canonical SMILES for 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl butanedioate is C=C(C)C(=O)OCC(O)COC(=O)CCC(=O)OC.
What is the InChIKey of 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl butanedioate?
The InChIKey is YFCLMCRNEMXMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O7/c1-8(2)12(16)19-7-9(13)6-18-11(15)5-4-10(14)17-3/h9,13H,1,4-7H2,2-3H3.
What are the key properties of 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl butanedioate?
4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl butanedioate has a molecular weight of 274.27 g/mol, XLogP of -0.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl butanedioate is sourced from PubChem (CID 89001607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).