3-hydroxy-2-methylidenebutanoic acid;phosphoric acid

C5H11O7P — CID 87204534

IUPAC3-hydroxy-2-methylidenebutanoic acid;phosphoric acid
SMILESC=C(C(=O)O)C(C)O.O=P(O)(O)O
InChIInChI=1S/C5H8O3.H3O4P/c1-3(4(2)6)5(7)8;1-5(2,3)4/h4,6H,1H2,2H3,(H,7,8);(H3,1,2,3,4)
InChIKeyJKJCWZCSZVTPEY-UHFFFAOYSA-N
MW214.11 g/mol
LogP-0.92
Rot. Bonds2

About 3-hydroxy-2-methylidenebutanoic acid;phosphoric acid

3-hydroxy-2-methylidenebutanoic acid;phosphoric acid (PubChem CID 87204534) has the molecular formula C5H11O7P and a molecular weight of 214.11 g/mol. Its IUPAC name is 3-hydroxy-2-methylidenebutanoic acid;phosphoric acid.

Molecular Properties

Compound Name3-hydroxy-2-methylidenebutanoic acid;phosphoric acid
PubChem CID87204534
Molecular FormulaC5H11O7P
Molecular Weight214.11 g/mol
Exact Mass214.02
IUPAC Name3-hydroxy-2-methylidenebutanoic acid;phosphoric acid
SMILESC=C(C(=O)O)C(C)O.O=P(O)(O)O
InChIInChI=1S/C5H8O3.H3O4P/c1-3(4(2)6)5(7)8;1-5(2,3)4/h4,6H,1H2,2H3,(H,7,8);(H3,1,2,3,4)
InChIKeyJKJCWZCSZVTPEY-UHFFFAOYSA-N
XLogP-0.92
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.11
LogP ≤ 5-0.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-hydroxy-2-methylidenebutanoic acid
CID 130723664
hexacalcium;hydride;2-hydroxypropanoic acid;phosphoric acid
CID 173158214
3-methyl-2-methylidene-4-oxopentanedioic acid
CID 87224765
methanol;2-methylprop-2-enoic acid;phosphoric acid
CID 163792236
2-methylprop-2-enoic acid;phosphoric acid;propane-1,2,3-triol
CID 122512063
bis(2-hydroxypropanoic acid);titanium
CID 173417954
3,5-dihydroxy-2-methylidenehexanoic acid
CID 57105026
2-methyl-3-methylidenebutanedioic acid;zirconium
CID 87439883
potassium;dihydrogen phosphate;2-hydroxypropanoic acid
CID 174779739
cyclodecane;3-methyl-2-methylidenebutanoic acid
CID 67190499
butane-1,1-diol;2-methylprop-2-enoic acid;phosphoric acid
CID 174683889
3-hydroxy-2-methylidenebutanoic acid;(E)-2-methylnon-2-enoic acid
CID 88709880

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methylidenebutanoic acid;phosphoric acid?
The IUPAC name of 3-hydroxy-2-methylidenebutanoic acid;phosphoric acid (CID 87204534) is 3-hydroxy-2-methylidenebutanoic acid;phosphoric acid.
What is the SMILES notation for 3-hydroxy-2-methylidenebutanoic acid;phosphoric acid?
The canonical SMILES for 3-hydroxy-2-methylidenebutanoic acid;phosphoric acid is C=C(C(=O)O)C(C)O.O=P(O)(O)O.
What is the InChIKey of 3-hydroxy-2-methylidenebutanoic acid;phosphoric acid?
The InChIKey is JKJCWZCSZVTPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3.H3O4P/c1-3(4(2)6)5(7)8;1-5(2,3)4/h4,6H,1H2,2H3,(H,7,8);(H3,1,2,3,4).
What are the key properties of 3-hydroxy-2-methylidenebutanoic acid;phosphoric acid?
3-hydroxy-2-methylidenebutanoic acid;phosphoric acid has a molecular weight of 214.11 g/mol, XLogP of -0.92, 2 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methylidenebutanoic acid;phosphoric acid is sourced from PubChem (CID 87204534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).