butane-1,2-diol;bis(ditert-butylphosphinic acid)

C20H48O6P2 — CID 87841531

IUPACbutane-1,2-diol;bis(ditert-butylphosphinic acid)
SMILESCC(C)(C)P(=O)(O)C(C)(C)C.CC(C)(C)P(=O)(O)C(C)(C)C.CCC(O)CO
InChIInChI=1S/2C8H19O2P.C4H10O2/c2*1-7(2,3)11(9,10)8(4,5)6;1-2-4(6)3-5/h2*1-6H3,(H,9,10);4-6H,2-3H2,1H3
InChIKeyRQMSGKMIYPIVOT-UHFFFAOYSA-N
MW446.55 g/mol
LogP5.46
Rot. Bonds2

About butane-1,2-diol;bis(ditert-butylphosphinic acid)

butane-1,2-diol;bis(ditert-butylphosphinic acid) (PubChem CID 87841531) has the molecular formula C20H48O6P2 and a molecular weight of 446.55 g/mol. Its IUPAC name is butane-1,2-diol;bis(ditert-butylphosphinic acid).

Molecular Properties

Compound Namebutane-1,2-diol;bis(ditert-butylphosphinic acid)
PubChem CID87841531
Molecular FormulaC20H48O6P2
Molecular Weight446.55 g/mol
Exact Mass446.29
IUPAC Namebutane-1,2-diol;bis(ditert-butylphosphinic acid)
SMILESCC(C)(C)P(=O)(O)C(C)(C)C.CC(C)(C)P(=O)(O)C(C)(C)C.CCC(O)CO
InChIInChI=1S/2C8H19O2P.C4H10O2/c2*1-7(2,3)11(9,10)8(4,5)6;1-2-4(6)3-5/h2*1-6H3,(H,9,10);4-6H,2-3H2,1H3
InChIKeyRQMSGKMIYPIVOT-UHFFFAOYSA-N
XLogP5.46
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butane-1,2-diol;methane
CID 158754649
butane-1,2-diol;hydrochloride
CID 141185193
butane-1,2-diol;propane-1,1-diol
CID 87697932
butane-1,2-diol;bis(2-fluoropropane-2-sulfonic acid)
CID 87128346
ditert-butylphosphinic acid;hydrochloride
CID 175112016
acetic acid;butane-1,2-diol
CID 71357816
butane-1,2-diol;bis(trifluoromethanesulfonic acid)
CID 87128154
butane-1,2-diol;bis(nitric acid)
CID 86200178
butane-1,2-diol;2-hydroxypropanoic acid
CID 161003332
CID 87292853
CID 87292853
iron;phosphoric acid;propane-1,2,3-triol
CID 160506049
ethoxyethane;phosphoric acid;propane-1,2,3-triol
CID 87153916

Frequently Asked Questions

What is the IUPAC name of butane-1,2-diol;bis(ditert-butylphosphinic acid)?
The IUPAC name of butane-1,2-diol;bis(ditert-butylphosphinic acid) (CID 87841531) is butane-1,2-diol;bis(ditert-butylphosphinic acid).
What is the SMILES notation for butane-1,2-diol;bis(ditert-butylphosphinic acid)?
The canonical SMILES for butane-1,2-diol;bis(ditert-butylphosphinic acid) is CC(C)(C)P(=O)(O)C(C)(C)C.CC(C)(C)P(=O)(O)C(C)(C)C.CCC(O)CO.
What is the InChIKey of butane-1,2-diol;bis(ditert-butylphosphinic acid)?
The InChIKey is RQMSGKMIYPIVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H19O2P.C4H10O2/c2*1-7(2,3)11(9,10)8(4,5)6;1-2-4(6)3-5/h2*1-6H3,(H,9,10);4-6H,2-3H2,1H3.
What are the key properties of butane-1,2-diol;bis(ditert-butylphosphinic acid)?
butane-1,2-diol;bis(ditert-butylphosphinic acid) has a molecular weight of 446.55 g/mol, XLogP of 5.46, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,2-diol;bis(ditert-butylphosphinic acid) is sourced from PubChem (CID 87841531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).