phosphoric acid;tris(2,4,4-trimethylpentan-2-ol)

C24H57O7P — CID 71361678

IUPACphosphoric acid;tris(2,4,4-trimethylpentan-2-ol)
SMILESCC(C)(C)CC(C)(C)O.CC(C)(C)CC(C)(C)O.CC(C)(C)CC(C)(C)O.O=P(O)(O)O
InChIInChI=1S/3C8H18O.H3O4P/c3*1-7(2,3)6-8(4,5)9;1-5(2,3)4/h3*9H,6H2,1-5H3;(H3,1,2,3,4)
InChIKeyKPKJNQUARABRFF-UHFFFAOYSA-N
MW488.69 g/mol
LogP5.65
Rot. Bonds3

About phosphoric acid;tris(2,4,4-trimethylpentan-2-ol)

phosphoric acid;tris(2,4,4-trimethylpentan-2-ol) (PubChem CID 71361678) has the molecular formula C24H57O7P and a molecular weight of 488.69 g/mol. Its IUPAC name is phosphoric acid;tris(2,4,4-trimethylpentan-2-ol).

Molecular Properties

Compound Namephosphoric acid;tris(2,4,4-trimethylpentan-2-ol)
PubChem CID71361678
Molecular FormulaC24H57O7P
Molecular Weight488.69 g/mol
Exact Mass488.38
IUPAC Namephosphoric acid;tris(2,4,4-trimethylpentan-2-ol)
SMILESCC(C)(C)CC(C)(C)O.CC(C)(C)CC(C)(C)O.CC(C)(C)CC(C)(C)O.O=P(O)(O)O
InChIInChI=1S/3C8H18O.H3O4P/c3*1-7(2,3)6-8(4,5)9;1-5(2,3)4/h3*9H,6H2,1-5H3;(H3,1,2,3,4)
InChIKeyKPKJNQUARABRFF-UHFFFAOYSA-N
XLogP5.65
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500488.69
LogP ≤ 55.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butane-2,2,3,3-tetrol;phosphoric acid
CID 172831212
2,6-bis(2,2-dimethylpropyl)-2,6-dihydroxy-4,4-dimethylheptanedioic acid;phosphoric acid
CID 160614920
(2,4-dihydroxy-4-phosphonopentan-2-yl)phosphonic acid
CID 14325355
alumane;2,4-dimethylpentane-2,4-diol
CID 175404238
bis(2,4,4-trimethylpentan-2-ylsulfanyl)phosphinic acid
CID 87747653
boric acid;bis(2,4-dimethylpentane-2,4-diol)
CID 158108058
phosphoric acid;2,4,4-trimethylpentan-2-yloxybenzene
CID 156565005
2-[hydroxy(2-hydroxypropan-2-yl)phosphoryl]ethyl-(2-hydroxypropan-2-yl)phosphinic acid;zinc
CID 87107997
phosphoric acid;2,2,6,6-tetramethylhepta-3,4-diene
CID 175085707
3,3-dimethylbutylphosphonic acid
CID 15402429
2,4,4,5,5-pentamethylhexan-2-ol
CID 91264056
2,4,6,6-tetramethylhept-2-en-4-ol
CID 130892314

Frequently Asked Questions

What is the IUPAC name of phosphoric acid;tris(2,4,4-trimethylpentan-2-ol)?
The IUPAC name of phosphoric acid;tris(2,4,4-trimethylpentan-2-ol) (CID 71361678) is phosphoric acid;tris(2,4,4-trimethylpentan-2-ol).
What is the SMILES notation for phosphoric acid;tris(2,4,4-trimethylpentan-2-ol)?
The canonical SMILES for phosphoric acid;tris(2,4,4-trimethylpentan-2-ol) is CC(C)(C)CC(C)(C)O.CC(C)(C)CC(C)(C)O.CC(C)(C)CC(C)(C)O.O=P(O)(O)O.
What is the InChIKey of phosphoric acid;tris(2,4,4-trimethylpentan-2-ol)?
The InChIKey is KPKJNQUARABRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C8H18O.H3O4P/c3*1-7(2,3)6-8(4,5)9;1-5(2,3)4/h3*9H,6H2,1-5H3;(H3,1,2,3,4).
What are the key properties of phosphoric acid;tris(2,4,4-trimethylpentan-2-ol)?
phosphoric acid;tris(2,4,4-trimethylpentan-2-ol) has a molecular weight of 488.69 g/mol, XLogP of 5.65, 3 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phosphoric acid;tris(2,4,4-trimethylpentan-2-ol) is sourced from PubChem (CID 71361678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).