bis(diphenylphosphinic acid);4-methyloctane-3,5-diol

C33H42O6P2 — CID 90418398

IUPACbis(diphenylphosphinic acid);4-methyloctane-3,5-diol
SMILESCCCC(O)C(C)C(O)CC.O=P(O)(c1ccccc1)c1ccccc1.O=P(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/2C12H11O2P.C9H20O2/c2*13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-4-6-9(11)7(3)8(10)5-2/h2*1-10H,(H,13,14);7-11H,4-6H2,1-3H3
InChIKeyPLSWPUOXQXLRLR-UHFFFAOYSA-N
MW596.64 g/mol
LogP5.37
Rot. Bonds9

About bis(diphenylphosphinic acid);4-methyloctane-3,5-diol

bis(diphenylphosphinic acid);4-methyloctane-3,5-diol (PubChem CID 90418398) has the molecular formula C33H42O6P2 and a molecular weight of 596.64 g/mol. Its IUPAC name is bis(diphenylphosphinic acid);4-methyloctane-3,5-diol.

Molecular Properties

Compound Namebis(diphenylphosphinic acid);4-methyloctane-3,5-diol
PubChem CID90418398
Molecular FormulaC33H42O6P2
Molecular Weight596.64 g/mol
Exact Mass596.25
IUPAC Namebis(diphenylphosphinic acid);4-methyloctane-3,5-diol
SMILESCCCC(O)C(C)C(O)CC.O=P(O)(c1ccccc1)c1ccccc1.O=P(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/2C12H11O2P.C9H20O2/c2*13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-4-6-9(11)7(3)8(10)5-2/h2*1-10H,(H,13,14);7-11H,4-6H2,1-3H3
InChIKeyPLSWPUOXQXLRLR-UHFFFAOYSA-N
XLogP5.37
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.64
LogP ≤ 55.37
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

diphenylphosphinic acid chloride
CID 53401992
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(4-ethylphenyl)-phenylphosphinic acid
CID 141028153
2-(3,5-dihydroxy-4-methyloctyl)benzoic acid
CID 68797210
2-decylhexadecyl(phenyl)phosphinic acid
CID 143870973
1-phenylhexane-2,3-diol
CID 68731092
3-(benzenesulfonyl)heptan-4-ol
CID 62918058
1-[ethylsulfanyl(phenyl)phosphoryl]butan-1-ol
CID 13048789
ethyl 2-benzyl-3-hydroxyhexanoate
CID 134853996
1-diphenylphosphoryl-4-methylpentan-3-ol
CID 11312690
benzoic acid;diphenylphosphinic acid;2-methyl-1-phenylbutane-1,3-diol
CID 90415749

Frequently Asked Questions

What is the IUPAC name of bis(diphenylphosphinic acid);4-methyloctane-3,5-diol?
The IUPAC name of bis(diphenylphosphinic acid);4-methyloctane-3,5-diol (CID 90418398) is bis(diphenylphosphinic acid);4-methyloctane-3,5-diol.
What is the SMILES notation for bis(diphenylphosphinic acid);4-methyloctane-3,5-diol?
The canonical SMILES for bis(diphenylphosphinic acid);4-methyloctane-3,5-diol is CCCC(O)C(C)C(O)CC.O=P(O)(c1ccccc1)c1ccccc1.O=P(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of bis(diphenylphosphinic acid);4-methyloctane-3,5-diol?
The InChIKey is PLSWPUOXQXLRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H11O2P.C9H20O2/c2*13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-4-6-9(11)7(3)8(10)5-2/h2*1-10H,(H,13,14);7-11H,4-6H2,1-3H3.
What are the key properties of bis(diphenylphosphinic acid);4-methyloctane-3,5-diol?
bis(diphenylphosphinic acid);4-methyloctane-3,5-diol has a molecular weight of 596.64 g/mol, XLogP of 5.37, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(diphenylphosphinic acid);4-methyloctane-3,5-diol is sourced from PubChem (CID 90418398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).