2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]butanedioic acid

C11H16O7 — CID 151064660

IUPAC2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]butanedioic acid
SMILESC=C(C)C(=O)OCC(O)CC(CC(=O)O)C(=O)O
InChIInChI=1S/C11H16O7/c1-6(2)11(17)18-5-8(12)3-7(10(15)16)4-9(13)14/h7-8,12H,1,3-5H2,2H3,(H,13,14)(H,15,16)
InChIKeyMGWNZABDLWKCJV-UHFFFAOYSA-N
MW260.24 g/mol
LogP0.03
Rot. Bonds8

About 2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]butanedioic acid

2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]butanedioic acid (PubChem CID 151064660) has the molecular formula C11H16O7 and a molecular weight of 260.24 g/mol. Its IUPAC name is 2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]butanedioic acid.

Molecular Properties

Compound Name2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]butanedioic acid
PubChem CID151064660
Molecular FormulaC11H16O7
Molecular Weight260.24 g/mol
Exact Mass260.09
IUPAC Name2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]butanedioic acid
SMILESC=C(C)C(=O)OCC(O)CC(CC(=O)O)C(=O)O
InChIInChI=1S/C11H16O7/c1-6(2)11(17)18-5-8(12)3-7(10(15)16)4-9(13)14/h7-8,12H,1,3-5H2,2H3,(H,13,14)(H,15,16)
InChIKeyMGWNZABDLWKCJV-UHFFFAOYSA-N
XLogP0.03
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylprop-2-enoyloxymethyl)butanedioic acid
CID 19370064
(4-amino-2-hydroxy-4-oxobutyl) 2-methylprop-2-enoate
CID 87605994
(Z)-2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-3-methylbut-2-enedioic acid
CID 88804644
(2-hydroxy-3-methoxypropyl) 2-methylprop-2-enoate
CID 15315335
[3-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 19428981
2,3-dihydroxypropyl 2-methylprop-2-enoate;propane
CID 87556862
(2-hydroxy-3-methoxycarbonyloxypropyl) 2-methylprop-2-enoate
CID 139917348
methyl 4-hydroxy-2-methylidene-5-(2-methylprop-2-enoyloxy)pentanoate
CID 174987309
(2S)-2-amino-3-(2-methylprop-2-enoyloxy)propanoic acid
CID 24812035
(2-hydroxy-3-propanoyloxypropyl) 2-methylprop-2-enoate
CID 20746567
[2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]ethoxy]ethoxy]propyl] 2-methylprop-2-enoate
CID 12800792
4,4,4-trifluoro-3-(2-methylprop-2-enoyloxymethyl)butanoic acid
CID 167048616

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]butanedioic acid?
The IUPAC name of 2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]butanedioic acid (CID 151064660) is 2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]butanedioic acid.
What is the SMILES notation for 2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]butanedioic acid?
The canonical SMILES for 2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]butanedioic acid is C=C(C)C(=O)OCC(O)CC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]butanedioic acid?
The InChIKey is MGWNZABDLWKCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O7/c1-6(2)11(17)18-5-8(12)3-7(10(15)16)4-9(13)14/h7-8,12H,1,3-5H2,2H3,(H,13,14)(H,15,16).
What are the key properties of 2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]butanedioic acid?
2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]butanedioic acid has a molecular weight of 260.24 g/mol, XLogP of 0.03, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]butanedioic acid is sourced from PubChem (CID 151064660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).