dihydroxymethyl 2-(2,3-dihydroxypropoxy)prop-2-enoate

C7H12O7 — CID 90820257

IUPACdihydroxymethyl 2-(2,3-dihydroxypropoxy)prop-2-enoate
SMILESC=C(OCC(O)CO)C(=O)OC(O)O
InChIInChI=1S/C7H12O7/c1-4(6(10)14-7(11)12)13-3-5(9)2-8/h5,7-9,11-12H,1-3H2
InChIKeyFKGDYGPNJOJKHW-UHFFFAOYSA-N
MW208.17 g/mol
LogP-2.32
Rot. Bonds6

About dihydroxymethyl 2-(2,3-dihydroxypropoxy)prop-2-enoate

dihydroxymethyl 2-(2,3-dihydroxypropoxy)prop-2-enoate (PubChem CID 90820257) has the molecular formula C7H12O7 and a molecular weight of 208.17 g/mol. Its IUPAC name is dihydroxymethyl 2-(2,3-dihydroxypropoxy)prop-2-enoate.

Molecular Properties

Compound Namedihydroxymethyl 2-(2,3-dihydroxypropoxy)prop-2-enoate
PubChem CID90820257
Molecular FormulaC7H12O7
Molecular Weight208.17 g/mol
Exact Mass208.06
IUPAC Namedihydroxymethyl 2-(2,3-dihydroxypropoxy)prop-2-enoate
SMILESC=C(OCC(O)CO)C(=O)OC(O)O
InChIInChI=1S/C7H12O7/c1-4(6(10)14-7(11)12)13-3-5(9)2-8/h5,7-9,11-12H,1-3H2
InChIKeyFKGDYGPNJOJKHW-UHFFFAOYSA-N
XLogP-2.32
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 5-2.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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

2,3-dihydroxypropyl 2-methylprop-2-enoate;propane
CID 87556862
[(2S)-2,3-dihydroxypropyl] carbamate
CID 141178909
copper;2,3-dihydroxypropyl acetate
CID 175414462
potassium 2,3-dihydroxypropyl carbonate
CID 174435109
sodium 2,3-dihydroxypropyl carbonate
CID 174410448
2,3-dihydroxypropyl 2,3-dioxopropanoate
CID 91585540
2,3-dihydroxypropyl 2-(prop-2-enoxymethyl)prop-2-enoate
CID 155660539
2,3-dihydroxypropyl 2-methylideneoctanoate
CID 88502846
3-(2,3-dihydroxypropoxy)-3-oxopropanoic acid
CID 54010507
bis(2,3-dihydroxypropyl) icosanedioate
CID 14631093
2,3-dihydroxypropyl ethyl carbonate
CID 87609123
2,3-dihydroxypropyl (3R)-4-(2,3-dihydroxypropoxy)-3-hydroxybutanoate
CID 175521399

Frequently Asked Questions

What is the IUPAC name of dihydroxymethyl 2-(2,3-dihydroxypropoxy)prop-2-enoate?
The IUPAC name of dihydroxymethyl 2-(2,3-dihydroxypropoxy)prop-2-enoate (CID 90820257) is dihydroxymethyl 2-(2,3-dihydroxypropoxy)prop-2-enoate.
What is the SMILES notation for dihydroxymethyl 2-(2,3-dihydroxypropoxy)prop-2-enoate?
The canonical SMILES for dihydroxymethyl 2-(2,3-dihydroxypropoxy)prop-2-enoate is C=C(OCC(O)CO)C(=O)OC(O)O.
What is the InChIKey of dihydroxymethyl 2-(2,3-dihydroxypropoxy)prop-2-enoate?
The InChIKey is FKGDYGPNJOJKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O7/c1-4(6(10)14-7(11)12)13-3-5(9)2-8/h5,7-9,11-12H,1-3H2.
What are the key properties of dihydroxymethyl 2-(2,3-dihydroxypropoxy)prop-2-enoate?
dihydroxymethyl 2-(2,3-dihydroxypropoxy)prop-2-enoate has a molecular weight of 208.17 g/mol, XLogP of -2.32, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxymethyl 2-(2,3-dihydroxypropoxy)prop-2-enoate is sourced from PubChem (CID 90820257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).