(E)-5-hydroxy-2-methylpent-2-enoic acid;phosphoric acid

C6H13O7P — CID 87164538

IUPAC(E)-5-hydroxy-2-methylpent-2-enoic acid;phosphoric acid
SMILESC/C(=C\CCO)C(=O)O.O=P(O)(O)O
InChIInChI=1S/C6H10O3.H3O4P/c1-5(6(8)9)3-2-4-7;1-5(2,3)4/h3,7H,2,4H2,1H3,(H,8,9);(H3,1,2,3,4)/b5-3+;
InChIKeyZRIMDWRLVGDUBW-WGCWOXMQSA-N
MW228.14 g/mol
LogP-0.53
Rot. Bonds3

About (E)-5-hydroxy-2-methylpent-2-enoic acid;phosphoric acid

(E)-5-hydroxy-2-methylpent-2-enoic acid;phosphoric acid (PubChem CID 87164538) has the molecular formula C6H13O7P and a molecular weight of 228.14 g/mol. Its IUPAC name is (E)-5-hydroxy-2-methylpent-2-enoic acid;phosphoric acid.

Molecular Properties

Compound Name(E)-5-hydroxy-2-methylpent-2-enoic acid;phosphoric acid
PubChem CID87164538
Molecular FormulaC6H13O7P
Molecular Weight228.14 g/mol
Exact Mass228.04
IUPAC Name(E)-5-hydroxy-2-methylpent-2-enoic acid;phosphoric acid
SMILESC/C(=C\CCO)C(=O)O.O=P(O)(O)O
InChIInChI=1S/C6H10O3.H3O4P/c1-5(6(8)9)3-2-4-7;1-5(2,3)4/h3,7H,2,4H2,1H3,(H,8,9);(H3,1,2,3,4)/b5-3+;
InChIKeyZRIMDWRLVGDUBW-WGCWOXMQSA-N
XLogP-0.53
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.14
LogP ≤ 5-0.53
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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Frequently Asked Questions

What is the IUPAC name of (E)-5-hydroxy-2-methylpent-2-enoic acid;phosphoric acid?
The IUPAC name of (E)-5-hydroxy-2-methylpent-2-enoic acid;phosphoric acid (CID 87164538) is (E)-5-hydroxy-2-methylpent-2-enoic acid;phosphoric acid.
What is the SMILES notation for (E)-5-hydroxy-2-methylpent-2-enoic acid;phosphoric acid?
The canonical SMILES for (E)-5-hydroxy-2-methylpent-2-enoic acid;phosphoric acid is C/C(=C\CCO)C(=O)O.O=P(O)(O)O.
What is the InChIKey of (E)-5-hydroxy-2-methylpent-2-enoic acid;phosphoric acid?
The InChIKey is ZRIMDWRLVGDUBW-WGCWOXMQSA-N. The full InChI is InChI=1S/C6H10O3.H3O4P/c1-5(6(8)9)3-2-4-7;1-5(2,3)4/h3,7H,2,4H2,1H3,(H,8,9);(H3,1,2,3,4)/b5-3+;.
What are the key properties of (E)-5-hydroxy-2-methylpent-2-enoic acid;phosphoric acid?
(E)-5-hydroxy-2-methylpent-2-enoic acid;phosphoric acid has a molecular weight of 228.14 g/mol, XLogP of -0.53, 3 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-hydroxy-2-methylpent-2-enoic acid;phosphoric acid is sourced from PubChem (CID 87164538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).