2-acetyloxyethyl 2-phosphonooxybenzoate

C11H13O8P — CID 58511809

IUPAC2-acetyloxyethyl 2-phosphonooxybenzoate
SMILESCC(=O)OCCOC(=O)c1ccccc1OP(=O)(O)O
InChIInChI=1S/C11H13O8P/c1-8(12)17-6-7-18-11(13)9-4-2-3-5-10(9)19-20(14,15)16/h2-5H,6-7H2,1H3,(H2,14,15,16)
InChIKeyCAGLDDROOFRWQU-UHFFFAOYSA-N
MW304.19 g/mol
LogP0.88
Rot. Bonds6

About 2-acetyloxyethyl 2-phosphonooxybenzoate

2-acetyloxyethyl 2-phosphonooxybenzoate (PubChem CID 58511809) has the molecular formula C11H13O8P and a molecular weight of 304.19 g/mol. Its IUPAC name is 2-acetyloxyethyl 2-phosphonooxybenzoate.

Molecular Properties

Compound Name2-acetyloxyethyl 2-phosphonooxybenzoate
PubChem CID58511809
Molecular FormulaC11H13O8P
Molecular Weight304.19 g/mol
Exact Mass304.03
IUPAC Name2-acetyloxyethyl 2-phosphonooxybenzoate
SMILESCC(=O)OCCOC(=O)c1ccccc1OP(=O)(O)O
InChIInChI=1S/C11H13O8P/c1-8(12)17-6-7-18-11(13)9-4-2-3-5-10(9)19-20(14,15)16/h2-5H,6-7H2,1H3,(H2,14,15,16)
InChIKeyCAGLDDROOFRWQU-UHFFFAOYSA-N
XLogP0.88
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.19
LogP ≤ 50.88
H-Bond Donors ≤ 52
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-acetyloxyethyl 2-acetyloxybenzoate
CID 91699041
2-acetyloxyethyl 2-ethylbenzoate
CID 91495650
6-(2-acetyloxybenzoyl)oxyhexyl 2-acetyloxybenzoate
CID 18720465
2-[2-(2-acetyloxyethoxy)phenoxy]ethyl acetate
CID 6421422
(3-acetyl-2-iodylphenyl) dihydrogen phosphate
CID 23357307
sodium;hydride;2-phosphonooxybenzoic acid
CID 174241105
2-[2-(2-acetyloxybenzoyl)oxyethoxy]acetic acid
CID 124895090
4-oxopentyl 2-acetyloxybenzoate
CID 89129205
ethyl 2-acetyloxybenzoate;hydrochloride
CID 168984732
2-(2-acetyloxybenzoyl)oxyethyl-diethylazanium
CID 140799841
2-hydroxyethyl 2-aminooxybenzoate
CID 21127308
carbonic acid;propyl 2-propoxybenzoate
CID 69345278

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyethyl 2-phosphonooxybenzoate?
The IUPAC name of 2-acetyloxyethyl 2-phosphonooxybenzoate (CID 58511809) is 2-acetyloxyethyl 2-phosphonooxybenzoate.
What is the SMILES notation for 2-acetyloxyethyl 2-phosphonooxybenzoate?
The canonical SMILES for 2-acetyloxyethyl 2-phosphonooxybenzoate is CC(=O)OCCOC(=O)c1ccccc1OP(=O)(O)O.
What is the InChIKey of 2-acetyloxyethyl 2-phosphonooxybenzoate?
The InChIKey is CAGLDDROOFRWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13O8P/c1-8(12)17-6-7-18-11(13)9-4-2-3-5-10(9)19-20(14,15)16/h2-5H,6-7H2,1H3,(H2,14,15,16).
What are the key properties of 2-acetyloxyethyl 2-phosphonooxybenzoate?
2-acetyloxyethyl 2-phosphonooxybenzoate has a molecular weight of 304.19 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyethyl 2-phosphonooxybenzoate is sourced from PubChem (CID 58511809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).