propan-2-yl 5-diphenylphosphorylpentanoate

C20H25O3P — CID 53394734

IUPACpropan-2-yl 5-diphenylphosphorylpentanoate
SMILESCC(C)OC(=O)CCCCP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H25O3P/c1-17(2)23-20(21)15-9-10-16-24(22,18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-14,17H,9-10,15-16H2,1-2H3
InChIKeyNUSCAFULQNHZJJ-UHFFFAOYSA-N
MW344.39 g/mol
LogP4.12
Rot. Bonds8

About propan-2-yl 5-diphenylphosphorylpentanoate

propan-2-yl 5-diphenylphosphorylpentanoate (PubChem CID 53394734) has the molecular formula C20H25O3P and a molecular weight of 344.39 g/mol. Its IUPAC name is propan-2-yl 5-diphenylphosphorylpentanoate.

Molecular Properties

Compound Namepropan-2-yl 5-diphenylphosphorylpentanoate
PubChem CID53394734
Molecular FormulaC20H25O3P
Molecular Weight344.39 g/mol
Exact Mass344.15
IUPAC Namepropan-2-yl 5-diphenylphosphorylpentanoate
SMILESCC(C)OC(=O)CCCCP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H25O3P/c1-17(2)23-20(21)15-9-10-16-24(22,18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-14,17H,9-10,15-16H2,1-2H3
InChIKeyNUSCAFULQNHZJJ-UHFFFAOYSA-N
XLogP4.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Acetic acid, 2-(triphenylphosphoranylidene)-, ethyl ester
CID 70670
Ethyl 2-(triphenylphosphoranylidene)propionate
CID 79792
Ethyl (diphenylphosphoryl)acetate
CID 796941
Methyl (diphenylphosphoryl)acetate
CID 796942
Triphenyl(2-carboethoxyethyl)phosphonium bromide
CID 2773637
(5-Ethoxy-5-oxopentyl)(triphenyl)phosphanium bromide
CID 2773633
(2-Ethoxy-1-methyl-2-oxoethyl)triphenylphosphonium bromide
CID 3084511
(3-(Ethoxycarbonyl)propyl)triphenylphosphonium Bromide
CID 2773643
Ethyl 2-(diphenylphosphoryl)pentanoate
CID 2839721
2-(Diphenylphosphoryl)-4-(2-ethoxyethoxy)butanoic acid
CID 2840742
Diethyl 2-(diphenylphosphoryl)butanedioate
CID 2828397
(3-Ethoxy-3-oxopropyl)(triphenyl)phosphonium bromide
CID 494124

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-diphenylphosphorylpentanoate?
The IUPAC name of propan-2-yl 5-diphenylphosphorylpentanoate (CID 53394734) is propan-2-yl 5-diphenylphosphorylpentanoate.
What is the SMILES notation for propan-2-yl 5-diphenylphosphorylpentanoate?
The canonical SMILES for propan-2-yl 5-diphenylphosphorylpentanoate is CC(C)OC(=O)CCCCP(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of propan-2-yl 5-diphenylphosphorylpentanoate?
The InChIKey is NUSCAFULQNHZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25O3P/c1-17(2)23-20(21)15-9-10-16-24(22,18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-14,17H,9-10,15-16H2,1-2H3.
What are the key properties of propan-2-yl 5-diphenylphosphorylpentanoate?
propan-2-yl 5-diphenylphosphorylpentanoate has a molecular weight of 344.39 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-diphenylphosphorylpentanoate is sourced from PubChem (CID 53394734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).