2-[(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]ethyl 4-butan-2-ylbenzoate

C16H23O6P — CID 59779762

IUPAC2-[(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]ethyl 4-butan-2-ylbenzoate
SMILESCCC(C)c1ccc(C(=O)OCCOP2(=O)OCCCO2)cc1
InChIInChI=1S/C16H23O6P/c1-3-13(2)14-5-7-15(8-6-14)16(17)19-11-12-22-23(18)20-9-4-10-21-23/h5-8,13H,3-4,9-12H2,1-2H3
InChIKeyVZRSJBSEKDKXFC-UHFFFAOYSA-N
MW342.33 g/mol
LogP3.92
Rot. Bonds7

About 2-[(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]ethyl 4-butan-2-ylbenzoate

2-[(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]ethyl 4-butan-2-ylbenzoate (PubChem CID 59779762) has the molecular formula C16H23O6P and a molecular weight of 342.33 g/mol. Its IUPAC name is 2-[(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]ethyl 4-butan-2-ylbenzoate.

Molecular Properties

Compound Name2-[(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]ethyl 4-butan-2-ylbenzoate
PubChem CID59779762
Molecular FormulaC16H23O6P
Molecular Weight342.33 g/mol
Exact Mass342.12
IUPAC Name2-[(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]ethyl 4-butan-2-ylbenzoate
SMILESCCC(C)c1ccc(C(=O)OCCOP2(=O)OCCCO2)cc1
InChIInChI=1S/C16H23O6P/c1-3-13(2)14-5-7-15(8-6-14)16(17)19-11-12-22-23(18)20-9-4-10-21-23/h5-8,13H,3-4,9-12H2,1-2H3
InChIKeyVZRSJBSEKDKXFC-UHFFFAOYSA-N
XLogP3.92
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-hydroxyethyl 4-butan-2-ylbenzoate
CID 116862879
amino 4-butan-2-ylbenzoate
CID 89484351
butan-2-ylbenzene;4-butan-2-ylbenzoic acid;heptyl 4-butan-2-ylbenzoate
CID 165052058
ethane;propyl 4-propan-2-ylbenzoate
CID 164925093
2-cyclopentylpropan-2-yl 4-butan-2-ylbenzoate
CID 59409193
[2-(2,6-dimethylphenyl)-2-oxoethyl] 4-butan-2-ylbenzoate
CID 175615948
4-butan-2-ylbenzohydrazide
CID 83386529
2-amino-1-(4-butan-2-ylphenyl)propan-1-one
CID 82048669
5-(4-butan-2-ylbenzoyl)oxy-2,2,3-trifluoropentane-1-sulfonate
CID 176774446
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-acetamidobenzoate
CID 7949966
[2-(2,3-dimethylphenyl)-2-oxoethyl] 4-butan-2-ylbenzoate
CID 174373063
3-amino-1-(4-butan-2-ylphenyl)butan-1-one
CID 116915577

Frequently Asked Questions

What is the IUPAC name of 2-[(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]ethyl 4-butan-2-ylbenzoate?
The IUPAC name of 2-[(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]ethyl 4-butan-2-ylbenzoate (CID 59779762) is 2-[(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]ethyl 4-butan-2-ylbenzoate.
What is the SMILES notation for 2-[(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]ethyl 4-butan-2-ylbenzoate?
The canonical SMILES for 2-[(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]ethyl 4-butan-2-ylbenzoate is CCC(C)c1ccc(C(=O)OCCOP2(=O)OCCCO2)cc1.
What is the InChIKey of 2-[(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]ethyl 4-butan-2-ylbenzoate?
The InChIKey is VZRSJBSEKDKXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23O6P/c1-3-13(2)14-5-7-15(8-6-14)16(17)19-11-12-22-23(18)20-9-4-10-21-23/h5-8,13H,3-4,9-12H2,1-2H3.
What are the key properties of 2-[(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]ethyl 4-butan-2-ylbenzoate?
2-[(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]ethyl 4-butan-2-ylbenzoate has a molecular weight of 342.33 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]ethyl 4-butan-2-ylbenzoate is sourced from PubChem (CID 59779762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).