benzoyloxy-[2-(hydroxymethyl)-5-methyl-2-propan-2-ylhexoxy]-diphenylphosphanium

C30H38O4P+ — CID 175204239

IUPACbenzoyloxy-[2-(hydroxymethyl)-5-methyl-2-propan-2-ylhexoxy]-diphenylphosphanium
SMILESCC(C)CCC(CO)(CO[P+](OC(=O)c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C
InChIInChI=1S/C30H38O4P/c1-24(2)20-21-30(22-31,25(3)4)23-33-35(27-16-10-6-11-17-27,28-18-12-7-13-19-28)34-29(32)26-14-8-5-9-15-26/h5-19,24-25,31H,20-23H2,1-4H3/q+1
InChIKeyGBUFCRKBNAFDMD-UHFFFAOYSA-N
MW493.60 g/mol
LogP6.43
Rot. Bonds12

About benzoyloxy-[2-(hydroxymethyl)-5-methyl-2-propan-2-ylhexoxy]-diphenylphosphanium

benzoyloxy-[2-(hydroxymethyl)-5-methyl-2-propan-2-ylhexoxy]-diphenylphosphanium (PubChem CID 175204239) has the molecular formula C30H38O4P+ and a molecular weight of 493.60 g/mol. Its IUPAC name is benzoyloxy-[2-(hydroxymethyl)-5-methyl-2-propan-2-ylhexoxy]-diphenylphosphanium.

Molecular Properties

Compound Namebenzoyloxy-[2-(hydroxymethyl)-5-methyl-2-propan-2-ylhexoxy]-diphenylphosphanium
PubChem CID175204239
Molecular FormulaC30H38O4P+
Molecular Weight493.60 g/mol
Exact Mass493.25
IUPAC Namebenzoyloxy-[2-(hydroxymethyl)-5-methyl-2-propan-2-ylhexoxy]-diphenylphosphanium
SMILESCC(C)CCC(CO)(CO[P+](OC(=O)c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C
InChIInChI=1S/C30H38O4P/c1-24(2)20-21-30(22-31,25(3)4)23-33-35(27-16-10-6-11-17-27,28-18-12-7-13-19-28)34-29(32)26-14-8-5-9-15-26/h5-19,24-25,31H,20-23H2,1-4H3/q+1
InChIKeyGBUFCRKBNAFDMD-UHFFFAOYSA-N
XLogP6.43
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.60
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzoic acid;2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol;2-oxo-2-phenylacetic acid
CID 90415737
[2,2-bis(benzoyloxymethyl)-3-methylbutyl] benzoate
CID 21302031
benzoyloxy-(3-ethyl-4-hydroxypentan-2-yl)oxy-diphenylphosphanium
CID 175198620
[1-methoxy-2-(methoxymethyl)-4-methylpentan-2-yl] benzoate
CID 19985357
benzoic acid;2-(3-methylbutyl)-2-propan-2-ylbutane-1,3-diol
CID 175248134
(5-hydroxy-5-methylhexan-2-yl) benzoate
CID 154709483
methyl benzoate;2-methylpropan-1-ol
CID 69407319
(3,4-dibenzoyloxy-3-methylpentan-2-yl) benzoate
CID 21302045
(1-benzoyloxy-2,6-dimethylheptyl) benzoate
CID 141326408
[2-(benzoyloxymethyl)-2,4-dimethylpentyl] benzoate
CID 141233297
(2-benzoyloxy-2,5-dimethylhexan-3-yl) benzoate
CID 23125850
(6-benzoyloxy-2,8-dimethylnonan-4-yl) benzoate
CID 66727849

Frequently Asked Questions

What is the IUPAC name of benzoyloxy-[2-(hydroxymethyl)-5-methyl-2-propan-2-ylhexoxy]-diphenylphosphanium?
The IUPAC name of benzoyloxy-[2-(hydroxymethyl)-5-methyl-2-propan-2-ylhexoxy]-diphenylphosphanium (CID 175204239) is benzoyloxy-[2-(hydroxymethyl)-5-methyl-2-propan-2-ylhexoxy]-diphenylphosphanium.
What is the SMILES notation for benzoyloxy-[2-(hydroxymethyl)-5-methyl-2-propan-2-ylhexoxy]-diphenylphosphanium?
The canonical SMILES for benzoyloxy-[2-(hydroxymethyl)-5-methyl-2-propan-2-ylhexoxy]-diphenylphosphanium is CC(C)CCC(CO)(CO[P+](OC(=O)c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C.
What is the InChIKey of benzoyloxy-[2-(hydroxymethyl)-5-methyl-2-propan-2-ylhexoxy]-diphenylphosphanium?
The InChIKey is GBUFCRKBNAFDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O4P/c1-24(2)20-21-30(22-31,25(3)4)23-33-35(27-16-10-6-11-17-27,28-18-12-7-13-19-28)34-29(32)26-14-8-5-9-15-26/h5-19,24-25,31H,20-23H2,1-4H3/q+1.
What are the key properties of benzoyloxy-[2-(hydroxymethyl)-5-methyl-2-propan-2-ylhexoxy]-diphenylphosphanium?
benzoyloxy-[2-(hydroxymethyl)-5-methyl-2-propan-2-ylhexoxy]-diphenylphosphanium has a molecular weight of 493.60 g/mol, XLogP of 6.43, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyloxy-[2-(hydroxymethyl)-5-methyl-2-propan-2-ylhexoxy]-diphenylphosphanium is sourced from PubChem (CID 175204239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).