1,2,3-trihydroxypropyl 2-methylprop-2-enoate

C7H12O5 — CID 21401083

IUPAC1,2,3-trihydroxypropyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(O)C(O)CO
InChIInChI=1S/C7H12O5/c1-4(2)6(10)12-7(11)5(9)3-8/h5,7-9,11H,1,3H2,2H3
InChIKeyJWTGRKUQJXIWCV-UHFFFAOYSA-N
MW176.17 g/mol
LogP-1.22
Rot. Bonds4

About 1,2,3-trihydroxypropyl 2-methylprop-2-enoate

1,2,3-trihydroxypropyl 2-methylprop-2-enoate (PubChem CID 21401083) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is 1,2,3-trihydroxypropyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1,2,3-trihydroxypropyl 2-methylprop-2-enoate
PubChem CID21401083
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Name1,2,3-trihydroxypropyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(O)C(O)CO
InChIInChI=1S/C7H12O5/c1-4(2)6(10)12-7(11)5(9)3-8/h5,7-9,11H,1,3H2,2H3
InChIKeyJWTGRKUQJXIWCV-UHFFFAOYSA-N
XLogP-1.22
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-1.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1,2,4-trihydroxybutyl 2-methylprop-2-enoate
CID 22605120
[(2S,3R)-3,4-dihydroxy-1-oxobutan-2-yl] 2-methylprop-2-enoate
CID 87645185
1,2,5-trihydroxypentan-3-yl 2-methylprop-2-enoate
CID 90993225
(1-hydroxy-2-methylpropyl) 2-methylprop-2-enoate
CID 54304297
[(2R,3R,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] 2-methylprop-2-enoate
CID 87644621
[(2R,3S,4R,5R)-5-amino-1,2,3-trihydroxy-6,7-dioxooctan-4-yl] 2-methylprop-2-enoate
CID 87428118
2-methylprop-2-enoyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 139489629
propan-2-yl 2-methylprop-2-enoate
CID 146421311
(1-hydroxy-2-methylhexyl) 2-methylprop-2-enoate
CID 23431556
2-methylprop-2-eneperoxoic acid;propane-1,2-diol
CID 87451287
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
[(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
CID 101184166

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trihydroxypropyl 2-methylprop-2-enoate?
The IUPAC name of 1,2,3-trihydroxypropyl 2-methylprop-2-enoate (CID 21401083) is 1,2,3-trihydroxypropyl 2-methylprop-2-enoate.
What is the SMILES notation for 1,2,3-trihydroxypropyl 2-methylprop-2-enoate?
The canonical SMILES for 1,2,3-trihydroxypropyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(O)C(O)CO.
What is the InChIKey of 1,2,3-trihydroxypropyl 2-methylprop-2-enoate?
The InChIKey is JWTGRKUQJXIWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5/c1-4(2)6(10)12-7(11)5(9)3-8/h5,7-9,11H,1,3H2,2H3.
What are the key properties of 1,2,3-trihydroxypropyl 2-methylprop-2-enoate?
1,2,3-trihydroxypropyl 2-methylprop-2-enoate has a molecular weight of 176.17 g/mol, XLogP of -1.22, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trihydroxypropyl 2-methylprop-2-enoate is sourced from PubChem (CID 21401083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).