3-hydroxy-2,2-bis(hydroxymethyl)propanoic acid;methyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate

C11H22O10 — CID 159574847

IUPAC3-hydroxy-2,2-bis(hydroxymethyl)propanoic acid;methyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate
SMILESCOC(=O)C(CO)(CO)CO.O=C(O)C(CO)(CO)CO
InChIInChI=1S/C6H12O5.C5H10O5/c1-11-5(10)6(2-7,3-8)4-9;6-1-5(2-7,3-8)4(9)10/h7-9H,2-4H2,1H3;6-8H,1-3H2,(H,9,10)
InChIKeyMIGRWLSKPUNDRN-UHFFFAOYSA-N
MW314.29 g/mol
LogP-3.84
Rot. Bonds8

About 3-hydroxy-2,2-bis(hydroxymethyl)propanoic acid;methyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate

3-hydroxy-2,2-bis(hydroxymethyl)propanoic acid;methyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate (PubChem CID 159574847) has the molecular formula C11H22O10 and a molecular weight of 314.29 g/mol. Its IUPAC name is 3-hydroxy-2,2-bis(hydroxymethyl)propanoic acid;methyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate.

Molecular Properties

Compound Name3-hydroxy-2,2-bis(hydroxymethyl)propanoic acid;methyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate
PubChem CID159574847
Molecular FormulaC11H22O10
Molecular Weight314.29 g/mol
Exact Mass314.12
IUPAC Name3-hydroxy-2,2-bis(hydroxymethyl)propanoic acid;methyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate
SMILESCOC(=O)C(CO)(CO)CO.O=C(O)C(CO)(CO)CO
InChIInChI=1S/C6H12O5.C5H10O5/c1-11-5(10)6(2-7,3-8)4-9;6-1-5(2-7,3-8)4(9)10/h7-9H,2-4H2,1H3;6-8H,1-3H2,(H,9,10)
InChIKeyMIGRWLSKPUNDRN-UHFFFAOYSA-N
XLogP-3.84
TPSA184.98 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.29
LogP ≤ 5-3.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 2-butyl-2-(hydroxymethyl)hexanoate
CID 175319412
3-hydroxy-2,2-dimethylpropanoic acid;methyl 3-hydroxy-2,2-dimethylpropanoate
CID 159359764
methyl 2,2-bis(hydroxymethyl)but-3-enoate
CID 171905249
4-(4-carboxy-2-ethyl-2-methoxycarbonylpentoxy)carbonyl-4-(hydroxymethyl)-2-methylhexanoic acid;bis(4-(hydroxymethyl)-4-methoxycarbonyl-2-methylhexanoic acid)
CID 90858766
methyl 2-(hydroxymethyl)-2-methylpent-4-enoate
CID 18728417
methyl 2-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methylpropanoate
CID 81412028
2,2,3-triethyl-3-methoxycarbonylpentanoic acid
CID 171384079
methyl 3-hydroxy-2-methyl-2-(methylamino)propanoate
CID 126976728
3-methoxy-2,2-dimethyl-3-oxopropanoic acid;hydrochloride
CID 88675587
3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;methoxymethane
CID 87556675
2-(aminomethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
CID 150035769
methyl 2-(chloroamino)-3-hydroxy-2-methylpropanoate
CID 59377336

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,2-bis(hydroxymethyl)propanoic acid;methyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate?
The IUPAC name of 3-hydroxy-2,2-bis(hydroxymethyl)propanoic acid;methyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate (CID 159574847) is 3-hydroxy-2,2-bis(hydroxymethyl)propanoic acid;methyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate.
What is the SMILES notation for 3-hydroxy-2,2-bis(hydroxymethyl)propanoic acid;methyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate?
The canonical SMILES for 3-hydroxy-2,2-bis(hydroxymethyl)propanoic acid;methyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate is COC(=O)C(CO)(CO)CO.O=C(O)C(CO)(CO)CO.
What is the InChIKey of 3-hydroxy-2,2-bis(hydroxymethyl)propanoic acid;methyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate?
The InChIKey is MIGRWLSKPUNDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O5.C5H10O5/c1-11-5(10)6(2-7,3-8)4-9;6-1-5(2-7,3-8)4(9)10/h7-9H,2-4H2,1H3;6-8H,1-3H2,(H,9,10).
What are the key properties of 3-hydroxy-2,2-bis(hydroxymethyl)propanoic acid;methyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate?
3-hydroxy-2,2-bis(hydroxymethyl)propanoic acid;methyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate has a molecular weight of 314.29 g/mol, XLogP of -3.84, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,2-bis(hydroxymethyl)propanoic acid;methyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate is sourced from PubChem (CID 159574847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).