butane-1,4-diol;phosphoric acid

C4H13O6P — CID 87059375

IUPACbutane-1,4-diol;phosphoric acid
SMILESO=P(O)(O)O.OCCCCO
InChIInChI=1S/C4H10O2.H3O4P/c5-3-1-2-4-6;1-5(2,3)4/h5-6H,1-4H2;(H3,1,2,3,4)
InChIKeyPDHGKVNVENUPCI-UHFFFAOYSA-N
MW188.12 g/mol
LogP-1.18
Rot. Bonds3

About butane-1,4-diol;phosphoric acid

butane-1,4-diol;phosphoric acid (PubChem CID 87059375) has the molecular formula C4H13O6P and a molecular weight of 188.12 g/mol. Its IUPAC name is butane-1,4-diol;phosphoric acid.

Molecular Properties

Compound Namebutane-1,4-diol;phosphoric acid
PubChem CID87059375
Molecular FormulaC4H13O6P
Molecular Weight188.12 g/mol
Exact Mass188.04
IUPAC Namebutane-1,4-diol;phosphoric acid
SMILESO=P(O)(O)O.OCCCCO
InChIInChI=1S/C4H10O2.H3O4P/c5-3-1-2-4-6;1-5(2,3)4/h5-6H,1-4H2;(H3,1,2,3,4)
InChIKeyPDHGKVNVENUPCI-UHFFFAOYSA-N
XLogP-1.18
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.12
LogP ≤ 5-1.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane-1,4-diol;phosphoric acid?
The IUPAC name of butane-1,4-diol;phosphoric acid (CID 87059375) is butane-1,4-diol;phosphoric acid.
What is the SMILES notation for butane-1,4-diol;phosphoric acid?
The canonical SMILES for butane-1,4-diol;phosphoric acid is O=P(O)(O)O.OCCCCO.
What is the InChIKey of butane-1,4-diol;phosphoric acid?
The InChIKey is PDHGKVNVENUPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2.H3O4P/c5-3-1-2-4-6;1-5(2,3)4/h5-6H,1-4H2;(H3,1,2,3,4).
What are the key properties of butane-1,4-diol;phosphoric acid?
butane-1,4-diol;phosphoric acid has a molecular weight of 188.12 g/mol, XLogP of -1.18, 3 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diol;phosphoric acid is sourced from PubChem (CID 87059375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).