benzoic acid;2,2-dimethylpentane-1,5-diol;diphenylphosphinic acid

C26H33O6P — CID 90416489

IUPACbenzoic acid;2,2-dimethylpentane-1,5-diol;diphenylphosphinic acid
SMILESCC(C)(CO)CCCO.O=C(O)c1ccccc1.O=P(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C12H11O2P.C7H6O2.C7H16O2/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12;8-7(9)6-4-2-1-3-5-6;1-7(2,6-9)4-3-5-8/h1-10H,(H,13,14);1-5H,(H,8,9);8-9H,3-6H2,1-2H3
InChIKeyNSVMBMOOAZMCPX-UHFFFAOYSA-N
MW472.52 g/mol
LogP4.07
Rot. Bonds7

About benzoic acid;2,2-dimethylpentane-1,5-diol;diphenylphosphinic acid

benzoic acid;2,2-dimethylpentane-1,5-diol;diphenylphosphinic acid (PubChem CID 90416489) has the molecular formula C26H33O6P and a molecular weight of 472.52 g/mol. Its IUPAC name is benzoic acid;2,2-dimethylpentane-1,5-diol;diphenylphosphinic acid.

Molecular Properties

Compound Namebenzoic acid;2,2-dimethylpentane-1,5-diol;diphenylphosphinic acid
PubChem CID90416489
Molecular FormulaC26H33O6P
Molecular Weight472.52 g/mol
Exact Mass472.20
IUPAC Namebenzoic acid;2,2-dimethylpentane-1,5-diol;diphenylphosphinic acid
SMILESCC(C)(CO)CCCO.O=C(O)c1ccccc1.O=P(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C12H11O2P.C7H6O2.C7H16O2/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12;8-7(9)6-4-2-1-3-5-6;1-7(2,6-9)4-3-5-8/h1-10H,(H,13,14);1-5H,(H,8,9);8-9H,3-6H2,1-2H3
InChIKeyNSVMBMOOAZMCPX-UHFFFAOYSA-N
XLogP4.07
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 54.07
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

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2,5-dihydroxy-2-methyl-1-phenylpentan-1-one
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benzoic acid;bis(propan-1-ol)
CID 175024841
acetic acid;benzoic acid;ethane-1,2-diol
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benzoic acid;4-butyloctane-1,4-diol
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benzoic acid;diphenylphosphinic acid;2-methyl-1-phenylbutane-1,3-diol
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CID 53401992

Frequently Asked Questions

What is the IUPAC name of benzoic acid;2,2-dimethylpentane-1,5-diol;diphenylphosphinic acid?
The IUPAC name of benzoic acid;2,2-dimethylpentane-1,5-diol;diphenylphosphinic acid (CID 90416489) is benzoic acid;2,2-dimethylpentane-1,5-diol;diphenylphosphinic acid.
What is the SMILES notation for benzoic acid;2,2-dimethylpentane-1,5-diol;diphenylphosphinic acid?
The canonical SMILES for benzoic acid;2,2-dimethylpentane-1,5-diol;diphenylphosphinic acid is CC(C)(CO)CCCO.O=C(O)c1ccccc1.O=P(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of benzoic acid;2,2-dimethylpentane-1,5-diol;diphenylphosphinic acid?
The InChIKey is NSVMBMOOAZMCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11O2P.C7H6O2.C7H16O2/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12;8-7(9)6-4-2-1-3-5-6;1-7(2,6-9)4-3-5-8/h1-10H,(H,13,14);1-5H,(H,8,9);8-9H,3-6H2,1-2H3.
What are the key properties of benzoic acid;2,2-dimethylpentane-1,5-diol;diphenylphosphinic acid?
benzoic acid;2,2-dimethylpentane-1,5-diol;diphenylphosphinic acid has a molecular weight of 472.52 g/mol, XLogP of 4.07, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;2,2-dimethylpentane-1,5-diol;diphenylphosphinic acid is sourced from PubChem (CID 90416489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).