but-2-enoic acid;ethane-1,2-diol;phosphoric acid

C6H15O8P — CID 172767718

IUPACbut-2-enoic acid;ethane-1,2-diol;phosphoric acid
SMILESCC=CC(=O)O.O=P(O)(O)O.OCCO
InChIInChI=1S/C4H6O2.C2H6O2.H3O4P/c1-2-3-4(5)6;3-1-2-4;1-5(2,3)4/h2-3H,1H3,(H,5,6);3-4H,1-2H2;(H3,1,2,3,4)
InChIKeyMNPRHRVJQYCGNC-UHFFFAOYSA-N
MW246.15 g/mol
LogP-1.31
Rot. Bonds2

About but-2-enoic acid;ethane-1,2-diol;phosphoric acid

but-2-enoic acid;ethane-1,2-diol;phosphoric acid (PubChem CID 172767718) has the molecular formula C6H15O8P and a molecular weight of 246.15 g/mol. Its IUPAC name is but-2-enoic acid;ethane-1,2-diol;phosphoric acid.

Molecular Properties

Compound Namebut-2-enoic acid;ethane-1,2-diol;phosphoric acid
PubChem CID172767718
Molecular FormulaC6H15O8P
Molecular Weight246.15 g/mol
Exact Mass246.05
IUPAC Namebut-2-enoic acid;ethane-1,2-diol;phosphoric acid
SMILESCC=CC(=O)O.O=P(O)(O)O.OCCO
InChIInChI=1S/C4H6O2.C2H6O2.H3O4P/c1-2-3-4(5)6;3-1-2-4;1-5(2,3)4/h2-3H,1H3,(H,5,6);3-4H,1-2H2;(H3,1,2,3,4)
InChIKeyMNPRHRVJQYCGNC-UHFFFAOYSA-N
XLogP-1.31
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.15
LogP ≤ 5-1.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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

acetic acid;ethane-1,2-diol;phosphoric acid
CID 161248313
(E)-but-2-enoic acid
CID 637090
but-2-enoic acid;octane-1,8-diol
CID 175483633
(Z)-but-2-ene;(Z)-but-2-enoic acid
CID 158994925
(Z)-but-2-enoic acid;yttrium
CID 58782397
barium(2+);but-2-enoic acid;hydride
CID 173455030
but-2-enoic acid;phosphane;hydrate
CID 161337391
tris(but-2-enedioic acid);ethane-1,2-diol
CID 158068742
tetrakis((Z)-but-2-enedioic acid);ethane-1,2-diol
CID 175057251
but-2-enoic acid;formic acid
CID 53399155
but-2-enoic acid;tetracosane
CID 159276528
but-2-enoic acid;pentan-3-one
CID 173308572

Frequently Asked Questions

What is the IUPAC name of but-2-enoic acid;ethane-1,2-diol;phosphoric acid?
The IUPAC name of but-2-enoic acid;ethane-1,2-diol;phosphoric acid (CID 172767718) is but-2-enoic acid;ethane-1,2-diol;phosphoric acid.
What is the SMILES notation for but-2-enoic acid;ethane-1,2-diol;phosphoric acid?
The canonical SMILES for but-2-enoic acid;ethane-1,2-diol;phosphoric acid is CC=CC(=O)O.O=P(O)(O)O.OCCO.
What is the InChIKey of but-2-enoic acid;ethane-1,2-diol;phosphoric acid?
The InChIKey is MNPRHRVJQYCGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.C2H6O2.H3O4P/c1-2-3-4(5)6;3-1-2-4;1-5(2,3)4/h2-3H,1H3,(H,5,6);3-4H,1-2H2;(H3,1,2,3,4).
What are the key properties of but-2-enoic acid;ethane-1,2-diol;phosphoric acid?
but-2-enoic acid;ethane-1,2-diol;phosphoric acid has a molecular weight of 246.15 g/mol, XLogP of -1.31, 2 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enoic acid;ethane-1,2-diol;phosphoric acid is sourced from PubChem (CID 172767718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).