benzoyloxy-[2-butyl-1-hydroxy-3-(hydroxymethyl)heptyl]-diphenylphosphanium

C31H40O4P+ — CID 175204454

IUPACbenzoyloxy-[2-butyl-1-hydroxy-3-(hydroxymethyl)heptyl]-diphenylphosphanium
SMILESCCCCC(CO)C(CCCC)C(O)[P+](OC(=O)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H40O4P/c1-3-5-16-26(24-32)29(23-6-4-2)31(34)36(27-19-12-8-13-20-27,28-21-14-9-15-22-28)35-30(33)25-17-10-7-11-18-25/h7-15,17-22,26,29,31-32,34H,3-6,16,23-24H2,1-2H3/q+1
InChIKeyQEKFSEAEMPPGFO-UHFFFAOYSA-N
MW507.63 g/mol
LogP6.35
Rot. Bonds14

About benzoyloxy-[2-butyl-1-hydroxy-3-(hydroxymethyl)heptyl]-diphenylphosphanium

benzoyloxy-[2-butyl-1-hydroxy-3-(hydroxymethyl)heptyl]-diphenylphosphanium (PubChem CID 175204454) has the molecular formula C31H40O4P+ and a molecular weight of 507.63 g/mol. Its IUPAC name is benzoyloxy-[2-butyl-1-hydroxy-3-(hydroxymethyl)heptyl]-diphenylphosphanium.

Molecular Properties

Compound Namebenzoyloxy-[2-butyl-1-hydroxy-3-(hydroxymethyl)heptyl]-diphenylphosphanium
PubChem CID175204454
Molecular FormulaC31H40O4P+
Molecular Weight507.63 g/mol
Exact Mass507.27
IUPAC Namebenzoyloxy-[2-butyl-1-hydroxy-3-(hydroxymethyl)heptyl]-diphenylphosphanium
SMILESCCCCC(CO)C(CCCC)C(O)[P+](OC(=O)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H40O4P/c1-3-5-16-26(24-32)29(23-6-4-2)31(34)36(27-19-12-8-13-20-27,28-21-14-9-15-22-28)35-30(33)25-17-10-7-11-18-25/h7-15,17-22,26,29,31-32,34H,3-6,16,23-24H2,1-2H3/q+1
InChIKeyQEKFSEAEMPPGFO-UHFFFAOYSA-N
XLogP6.35
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-butylpentane-1,3-diol;methyl benzoate;propane-1,2-diol
CID 175478207
[(2S)-3-[(1R)-1-benzoyloxyethyl]heptan-2-yl] benzoate
CID 71254436
1-hydroxydecyl benzoate
CID 54112556
benzoic acid;2-butylpentane-1,3-diol;pentane-1,1-diol
CID 174461451
1-hydroxybutyl benzoate
CID 23042733
2,3,4-tributylpentane-1,5-diol
CID 174428369
octan-3-yl benzoate
CID 12820016
1-phenylhexyl benzoate
CID 57263824
[(2R,5S)-1,5-dihydroxyhexan-2-yl] benzoate
CID 142707131
1,3-bis(2-ethylhexanoyloxy)propan-2-yl benzoate
CID 165352471
decan-4-yl benzoate
CID 13141769
methyl benzoate;pentane
CID 142510193

Frequently Asked Questions

What is the IUPAC name of benzoyloxy-[2-butyl-1-hydroxy-3-(hydroxymethyl)heptyl]-diphenylphosphanium?
The IUPAC name of benzoyloxy-[2-butyl-1-hydroxy-3-(hydroxymethyl)heptyl]-diphenylphosphanium (CID 175204454) is benzoyloxy-[2-butyl-1-hydroxy-3-(hydroxymethyl)heptyl]-diphenylphosphanium.
What is the SMILES notation for benzoyloxy-[2-butyl-1-hydroxy-3-(hydroxymethyl)heptyl]-diphenylphosphanium?
The canonical SMILES for benzoyloxy-[2-butyl-1-hydroxy-3-(hydroxymethyl)heptyl]-diphenylphosphanium is CCCCC(CO)C(CCCC)C(O)[P+](OC(=O)c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of benzoyloxy-[2-butyl-1-hydroxy-3-(hydroxymethyl)heptyl]-diphenylphosphanium?
The InChIKey is QEKFSEAEMPPGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O4P/c1-3-5-16-26(24-32)29(23-6-4-2)31(34)36(27-19-12-8-13-20-27,28-21-14-9-15-22-28)35-30(33)25-17-10-7-11-18-25/h7-15,17-22,26,29,31-32,34H,3-6,16,23-24H2,1-2H3/q+1.
What are the key properties of benzoyloxy-[2-butyl-1-hydroxy-3-(hydroxymethyl)heptyl]-diphenylphosphanium?
benzoyloxy-[2-butyl-1-hydroxy-3-(hydroxymethyl)heptyl]-diphenylphosphanium has a molecular weight of 507.63 g/mol, XLogP of 6.35, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyloxy-[2-butyl-1-hydroxy-3-(hydroxymethyl)heptyl]-diphenylphosphanium is sourced from PubChem (CID 175204454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).