3,3-dihydroxy-2-methylpropanoic acid;1-hydroxyethyl prop-2-enoate

C9H16O7 — CID 174945247

IUPAC3,3-dihydroxy-2-methylpropanoic acid;1-hydroxyethyl prop-2-enoate
SMILESC=CC(=O)OC(C)O.CC(C(=O)O)C(O)O
InChIInChI=1S/C5H8O3.C4H8O4/c1-3-5(7)8-4(2)6;1-2(3(5)6)4(7)8/h3-4,6H,1H2,2H3;2-3,5-6H,1H3,(H,7,8)
InChIKeyARWWTMKMMXGNFD-UHFFFAOYSA-N
MW236.22 g/mol
LogP-0.93
Rot. Bonds4

About 3,3-dihydroxy-2-methylpropanoic acid;1-hydroxyethyl prop-2-enoate

3,3-dihydroxy-2-methylpropanoic acid;1-hydroxyethyl prop-2-enoate (PubChem CID 174945247) has the molecular formula C9H16O7 and a molecular weight of 236.22 g/mol. Its IUPAC name is 3,3-dihydroxy-2-methylpropanoic acid;1-hydroxyethyl prop-2-enoate.

Molecular Properties

Compound Name3,3-dihydroxy-2-methylpropanoic acid;1-hydroxyethyl prop-2-enoate
PubChem CID174945247
Molecular FormulaC9H16O7
Molecular Weight236.22 g/mol
Exact Mass236.09
IUPAC Name3,3-dihydroxy-2-methylpropanoic acid;1-hydroxyethyl prop-2-enoate
SMILESC=CC(=O)OC(C)O.CC(C(=O)O)C(O)O
InChIInChI=1S/C5H8O3.C4H8O4/c1-3-5(7)8-4(2)6;1-2(3(5)6)4(7)8/h3-4,6H,1H2,2H3;2-3,5-6H,1H3,(H,7,8)
InChIKeyARWWTMKMMXGNFD-UHFFFAOYSA-N
XLogP-0.93
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 5-0.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-hydroxyethyl prop-2-enoate;2-methylprop-2-enamide;prop-2-enamide
CID 88701752
(1-hydroxy-2-methylpropyl) prop-2-enoate
CID 23103213
1-(1-prop-2-enoyloxyethoxy)ethyl prop-2-enoate
CID 18008699
butoxysilane;1-hydroxyethyl prop-2-enoate
CID 175476207
3,4-dimethylpent-3-en-2-yl prop-2-enoate
CID 175606841
1-hydroxyethyl prop-2-enoate;N-(3-hydroxyprop-1-en-2-yl)formamide
CID 174878591
3-ethenoxybutan-2-yl prop-2-enoate
CID 141368584
lithium 2-prop-2-enoyloxypropanoate
CID 157433958
1-hydroxyethyl 2-oxoacetate
CID 118499167
1-dimethylarsanylethyl prop-2-enoate
CID 87979584
[(1S)-1-hydroxypropyl] prop-2-enoate
CID 88739010
1-aminopropyl prop-2-enoate;2-(dimethylamino)propanoic acid
CID 174713599

Frequently Asked Questions

What is the IUPAC name of 3,3-dihydroxy-2-methylpropanoic acid;1-hydroxyethyl prop-2-enoate?
The IUPAC name of 3,3-dihydroxy-2-methylpropanoic acid;1-hydroxyethyl prop-2-enoate (CID 174945247) is 3,3-dihydroxy-2-methylpropanoic acid;1-hydroxyethyl prop-2-enoate.
What is the SMILES notation for 3,3-dihydroxy-2-methylpropanoic acid;1-hydroxyethyl prop-2-enoate?
The canonical SMILES for 3,3-dihydroxy-2-methylpropanoic acid;1-hydroxyethyl prop-2-enoate is C=CC(=O)OC(C)O.CC(C(=O)O)C(O)O.
What is the InChIKey of 3,3-dihydroxy-2-methylpropanoic acid;1-hydroxyethyl prop-2-enoate?
The InChIKey is ARWWTMKMMXGNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3.C4H8O4/c1-3-5(7)8-4(2)6;1-2(3(5)6)4(7)8/h3-4,6H,1H2,2H3;2-3,5-6H,1H3,(H,7,8).
What are the key properties of 3,3-dihydroxy-2-methylpropanoic acid;1-hydroxyethyl prop-2-enoate?
3,3-dihydroxy-2-methylpropanoic acid;1-hydroxyethyl prop-2-enoate has a molecular weight of 236.22 g/mol, XLogP of -0.93, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dihydroxy-2-methylpropanoic acid;1-hydroxyethyl prop-2-enoate is sourced from PubChem (CID 174945247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).