butane-1,1-diol;2-methylprop-2-enoic acid;phosphoric acid

C8H19O8P — CID 174683889

IUPACbutane-1,1-diol;2-methylprop-2-enoic acid;phosphoric acid
SMILESC=C(C)C(=O)O.CCCC(O)O.O=P(O)(O)O
InChIInChI=1S/C4H6O2.C4H10O2.H3O4P/c1-3(2)4(5)6;1-2-3-4(5)6;1-5(2,3)4/h1H2,2H3,(H,5,6);4-6H,2-3H2,1H3;(H3,1,2,3,4)
InChIKeyVPLMJDIFNPTYGZ-UHFFFAOYSA-N
MW274.21 g/mol
LogP-0.18
Rot. Bonds3

About butane-1,1-diol;2-methylprop-2-enoic acid;phosphoric acid

butane-1,1-diol;2-methylprop-2-enoic acid;phosphoric acid (PubChem CID 174683889) has the molecular formula C8H19O8P and a molecular weight of 274.21 g/mol. Its IUPAC name is butane-1,1-diol;2-methylprop-2-enoic acid;phosphoric acid.

Molecular Properties

Compound Namebutane-1,1-diol;2-methylprop-2-enoic acid;phosphoric acid
PubChem CID174683889
Molecular FormulaC8H19O8P
Molecular Weight274.21 g/mol
Exact Mass274.08
IUPAC Namebutane-1,1-diol;2-methylprop-2-enoic acid;phosphoric acid
SMILESC=C(C)C(=O)O.CCCC(O)O.O=P(O)(O)O
InChIInChI=1S/C4H6O2.C4H10O2.H3O4P/c1-3(2)4(5)6;1-2-3-4(5)6;1-5(2,3)4/h1H2,2H3,(H,5,6);4-6H,2-3H2,1H3;(H3,1,2,3,4)
InChIKeyVPLMJDIFNPTYGZ-UHFFFAOYSA-N
XLogP-0.18
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.21
LogP ≤ 5-0.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

bis(2-methylprop-2-enoic acid);pentane-1,1-diol
CID 87132551
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CID 175364016
2-methylprop-2-enoic acid;phosphoric acid;propane-1,2,3-triol
CID 122512063
butane-1,1-diol;carbonic acid
CID 88634618
methanol;2-methylprop-2-enoic acid;phosphoric acid
CID 163792236
ethane-1,2-diol;hexane-1,1-diol;bis(2-methylprop-2-enoic acid)
CID 173263154
N,N-diethylpentan-2-amine;2-methylprop-2-enoic acid
CID 161380270
dichlorophosphinic acid;2-methylprop-2-enoic acid
CID 159598059
butane-1,1-diol;oxotin
CID 175410549
CID 173413432
CID 173413432
acetic acid;butane-1,1-diol;2-propan-2-yloxypropane
CID 174636882

Frequently Asked Questions

What is the IUPAC name of butane-1,1-diol;2-methylprop-2-enoic acid;phosphoric acid?
The IUPAC name of butane-1,1-diol;2-methylprop-2-enoic acid;phosphoric acid (CID 174683889) is butane-1,1-diol;2-methylprop-2-enoic acid;phosphoric acid.
What is the SMILES notation for butane-1,1-diol;2-methylprop-2-enoic acid;phosphoric acid?
The canonical SMILES for butane-1,1-diol;2-methylprop-2-enoic acid;phosphoric acid is C=C(C)C(=O)O.CCCC(O)O.O=P(O)(O)O.
What is the InChIKey of butane-1,1-diol;2-methylprop-2-enoic acid;phosphoric acid?
The InChIKey is VPLMJDIFNPTYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.C4H10O2.H3O4P/c1-3(2)4(5)6;1-2-3-4(5)6;1-5(2,3)4/h1H2,2H3,(H,5,6);4-6H,2-3H2,1H3;(H3,1,2,3,4).
What are the key properties of butane-1,1-diol;2-methylprop-2-enoic acid;phosphoric acid?
butane-1,1-diol;2-methylprop-2-enoic acid;phosphoric acid has a molecular weight of 274.21 g/mol, XLogP of -0.18, 3 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,1-diol;2-methylprop-2-enoic acid;phosphoric acid is sourced from PubChem (CID 174683889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).