(tetrapropyl-λ5-phosphanyl) benzoate

C19H33O2P — CID 66885097

IUPAC(tetrapropyl-λ5-phosphanyl) benzoate
SMILESCCCP(CCC)(CCC)(CCC)OC(=O)c1ccccc1
InChIInChI=1S/C19H33O2P/c1-5-14-22(15-6-2,16-7-3,17-8-4)21-19(20)18-12-10-9-11-13-18/h9-13H,5-8,14-17H2,1-4H3
InChIKeyKZDMJZHZEBKRKM-UHFFFAOYSA-N
MW324.44 g/mol
LogP5.95
Rot. Bonds10

About (tetrapropyl-λ5-phosphanyl) benzoate

(tetrapropyl-λ5-phosphanyl) benzoate (PubChem CID 66885097) has the molecular formula C19H33O2P and a molecular weight of 324.44 g/mol. Its IUPAC name is (tetrapropyl-λ5-phosphanyl) benzoate.

Molecular Properties

Compound Name(tetrapropyl-λ5-phosphanyl) benzoate
PubChem CID66885097
Molecular FormulaC19H33O2P
Molecular Weight324.44 g/mol
Exact Mass324.22
IUPAC Name(tetrapropyl-λ5-phosphanyl) benzoate
SMILESCCCP(CCC)(CCC)(CCC)OC(=O)c1ccccc1
InChIInChI=1S/C19H33O2P/c1-5-14-22(15-6-2,16-7-3,17-8-4)21-19(20)18-12-10-9-11-13-18/h9-13H,5-8,14-17H2,1-4H3
InChIKeyKZDMJZHZEBKRKM-UHFFFAOYSA-N
XLogP5.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.44
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(tetraethyl-λ5-phosphanyl) benzoate
CID 66884387
[diethyl(dimethyl)-λ5-phosphanyl] benzoate
CID 177306629
(diethyl-methyl-propan-2-yl-λ5-phosphanyl) benzoate
CID 177306635
benzenecarboperoxoic acid;propane
CID 87106834
methyl benzoate;pentane
CID 142510193
CID 158970570
CID 158970570
[(1Z,3Z)-4-methoxybuta-1,3-dienyl] benzoate
CID 102600427
(111C)butyl benzoate
CID 11994383
4,6-bis[(tetrabutyl-λ5-phosphanyl)oxycarbonyl]benzene-1,3-dicarboxylic acid
CID 155760375
4-[[4-[tributyl(hexadecyl)-λ5-phosphanyl]oxycarbonylphenyl]disulfanyl]benzoic acid
CID 139912050
[tributyl(octyl)-λ5-phosphanyl] 2-hydroxybenzoate
CID 141437338
butyl benzoate;dihydrochloride
CID 141031125

Frequently Asked Questions

What is the IUPAC name of (tetrapropyl-λ5-phosphanyl) benzoate?
The IUPAC name of (tetrapropyl-λ5-phosphanyl) benzoate (CID 66885097) is (tetrapropyl-λ5-phosphanyl) benzoate.
What is the SMILES notation for (tetrapropyl-λ5-phosphanyl) benzoate?
The canonical SMILES for (tetrapropyl-λ5-phosphanyl) benzoate is CCCP(CCC)(CCC)(CCC)OC(=O)c1ccccc1.
What is the InChIKey of (tetrapropyl-λ5-phosphanyl) benzoate?
The InChIKey is KZDMJZHZEBKRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33O2P/c1-5-14-22(15-6-2,16-7-3,17-8-4)21-19(20)18-12-10-9-11-13-18/h9-13H,5-8,14-17H2,1-4H3.
What are the key properties of (tetrapropyl-λ5-phosphanyl) benzoate?
(tetrapropyl-λ5-phosphanyl) benzoate has a molecular weight of 324.44 g/mol, XLogP of 5.95, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (tetrapropyl-λ5-phosphanyl) benzoate is sourced from PubChem (CID 66885097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).