benzoic acid;diphenylphosphinic acid;2-methyl-1-phenylbutane-1,3-diol

C30H33O6P — CID 90415749

IUPACbenzoic acid;diphenylphosphinic acid;2-methyl-1-phenylbutane-1,3-diol
SMILESCC(O)C(C)C(O)c1ccccc1.O=C(O)c1ccccc1.O=P(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C12H11O2P.C11H16O2.C7H6O2/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-8(9(2)12)11(13)10-6-4-3-5-7-10;8-7(9)6-4-2-1-3-5-6/h1-10H,(H,13,14);3-9,11-13H,1-2H3;1-5H,(H,8,9)
InChIKeyCTTQPOCXQLVVRJ-UHFFFAOYSA-N
MW520.56 g/mol
LogP5.03
Rot. Bonds6

About benzoic acid;diphenylphosphinic acid;2-methyl-1-phenylbutane-1,3-diol

benzoic acid;diphenylphosphinic acid;2-methyl-1-phenylbutane-1,3-diol (PubChem CID 90415749) has the molecular formula C30H33O6P and a molecular weight of 520.56 g/mol. Its IUPAC name is benzoic acid;diphenylphosphinic acid;2-methyl-1-phenylbutane-1,3-diol.

Molecular Properties

Compound Namebenzoic acid;diphenylphosphinic acid;2-methyl-1-phenylbutane-1,3-diol
PubChem CID90415749
Molecular FormulaC30H33O6P
Molecular Weight520.56 g/mol
Exact Mass520.20
IUPAC Namebenzoic acid;diphenylphosphinic acid;2-methyl-1-phenylbutane-1,3-diol
SMILESCC(O)C(C)C(O)c1ccccc1.O=C(O)c1ccccc1.O=P(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C12H11O2P.C11H16O2.C7H6O2/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-8(9(2)12)11(13)10-6-4-3-5-7-10;8-7(9)6-4-2-1-3-5-6/h1-10H,(H,13,14);3-9,11-13H,1-2H3;1-5H,(H,8,9)
InChIKeyCTTQPOCXQLVVRJ-UHFFFAOYSA-N
XLogP5.03
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.56
LogP ≤ 55.03
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

benzoic acid;diphenylphosphinic acid;1,1,1-trifluoro-3-methylpentane-2,4-diol
CID 90417487
(1S,2S,3R)-2-methyl-1-phenylbutane-1,3-diol
CID 71349785
bis(dihydroxy(diphenyl)phosphanium);2-methyl-1-phenylbutane-1,3-diol
CID 175697652
N-[(1R,2S,3R)-3-hydroxy-2-methyl-1,3-diphenylpropyl]benzamide
CID 134903315
benzoic acid;2,2-dimethylpentane-1,5-diol;diphenylphosphinic acid
CID 90416489
diphenylphosphinic acid chloride
CID 53401992
[3-(3-chlorobenzoyl)oxy-2,3-dimethylbutan-2-yl] 3-chlorobenzoate;2-methyl-1-phenylbutane-1,3-diol
CID 69210441
benzoic acid;diphenylmethanamine
CID 3075109
benzoic acid;3-methylheptane-2,4-diol
CID 174643934
(2S,3S)-2-diphenylphosphoryl-1,3-diphenylbutan-1-one
CID 102000616
benzoic acid;methanol
CID 67901482
2-[hydroxy(phenyl)phosphoryl]propanoic acid
CID 69037711

Frequently Asked Questions

What is the IUPAC name of benzoic acid;diphenylphosphinic acid;2-methyl-1-phenylbutane-1,3-diol?
The IUPAC name of benzoic acid;diphenylphosphinic acid;2-methyl-1-phenylbutane-1,3-diol (CID 90415749) is benzoic acid;diphenylphosphinic acid;2-methyl-1-phenylbutane-1,3-diol.
What is the SMILES notation for benzoic acid;diphenylphosphinic acid;2-methyl-1-phenylbutane-1,3-diol?
The canonical SMILES for benzoic acid;diphenylphosphinic acid;2-methyl-1-phenylbutane-1,3-diol is CC(O)C(C)C(O)c1ccccc1.O=C(O)c1ccccc1.O=P(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of benzoic acid;diphenylphosphinic acid;2-methyl-1-phenylbutane-1,3-diol?
The InChIKey is CTTQPOCXQLVVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11O2P.C11H16O2.C7H6O2/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-8(9(2)12)11(13)10-6-4-3-5-7-10;8-7(9)6-4-2-1-3-5-6/h1-10H,(H,13,14);3-9,11-13H,1-2H3;1-5H,(H,8,9).
What are the key properties of benzoic acid;diphenylphosphinic acid;2-methyl-1-phenylbutane-1,3-diol?
benzoic acid;diphenylphosphinic acid;2-methyl-1-phenylbutane-1,3-diol has a molecular weight of 520.56 g/mol, XLogP of 5.03, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;diphenylphosphinic acid;2-methyl-1-phenylbutane-1,3-diol is sourced from PubChem (CID 90415749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).