(Z)-2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-3-methylbut-2-enedioic acid

C12H16O7 — CID 88804644

IUPAC(Z)-2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-3-methylbut-2-enedioic acid
SMILESC=C(C)C(=O)OCC(O)C/C(C(=O)O)=C(\C)C(=O)O
InChIInChI=1S/C12H16O7/c1-6(2)12(18)19-5-8(13)4-9(11(16)17)7(3)10(14)15/h8,13H,1,4-5H2,2-3H3,(H,14,15)(H,16,17)/b9-7-
InChIKeyHAXGIBIRMPWIPL-CLFYSBASSA-N
MW272.25 g/mol
LogP0.34
Rot. Bonds7

About (Z)-2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-3-methylbut-2-enedioic acid

(Z)-2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-3-methylbut-2-enedioic acid (PubChem CID 88804644) has the molecular formula C12H16O7 and a molecular weight of 272.25 g/mol. Its IUPAC name is (Z)-2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-3-methylbut-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-3-methylbut-2-enedioic acid
PubChem CID88804644
Molecular FormulaC12H16O7
Molecular Weight272.25 g/mol
Exact Mass272.09
IUPAC Name(Z)-2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-3-methylbut-2-enedioic acid
SMILESC=C(C)C(=O)OCC(O)C/C(C(=O)O)=C(\C)C(=O)O
InChIInChI=1S/C12H16O7/c1-6(2)12(18)19-5-8(13)4-9(11(16)17)7(3)10(14)15/h8,13H,1,4-5H2,2-3H3,(H,14,15)(H,16,17)/b9-7-
InChIKeyHAXGIBIRMPWIPL-CLFYSBASSA-N
XLogP0.34
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 50.34
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

(4-amino-2-hydroxy-4-oxobutyl) 2-methylprop-2-enoate
CID 87605994
methyl 4-hydroxy-2-methylidene-5-(2-methylprop-2-enoyloxy)pentanoate
CID 174987309
(2-hydroxy-3-methoxypropyl) 2-methylprop-2-enoate
CID 15315335
2-hydroxypropyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 87196210
2,3-dihydroxypropyl 2-methylprop-2-enoate;propane
CID 87556862
(2-hydroxy-3-methoxycarbonyloxypropyl) 2-methylprop-2-enoate
CID 139917348
[3-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 19428981
[2-hydroxy-3-(2-methoxycarbonylhydrazinyl)propyl] 2-methylprop-2-enoate
CID 139935856
2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]butanedioic acid
CID 151064660
(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
(5-tert-butyl-2-hydroxy-7,7-dimethyl-4-oxooctyl) 2-methylprop-2-enoate
CID 89150629

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-3-methylbut-2-enedioic acid?
The IUPAC name of (Z)-2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-3-methylbut-2-enedioic acid (CID 88804644) is (Z)-2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-3-methylbut-2-enedioic acid.
What is the SMILES notation for (Z)-2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-3-methylbut-2-enedioic acid?
The canonical SMILES for (Z)-2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-3-methylbut-2-enedioic acid is C=C(C)C(=O)OCC(O)C/C(C(=O)O)=C(\C)C(=O)O.
What is the InChIKey of (Z)-2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-3-methylbut-2-enedioic acid?
The InChIKey is HAXGIBIRMPWIPL-CLFYSBASSA-N. The full InChI is InChI=1S/C12H16O7/c1-6(2)12(18)19-5-8(13)4-9(11(16)17)7(3)10(14)15/h8,13H,1,4-5H2,2-3H3,(H,14,15)(H,16,17)/b9-7-.
What are the key properties of (Z)-2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-3-methylbut-2-enedioic acid?
(Z)-2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-3-methylbut-2-enedioic acid has a molecular weight of 272.25 g/mol, XLogP of 0.34, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-3-methylbut-2-enedioic acid is sourced from PubChem (CID 88804644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).