2-(2-hydroxyethoxy)ethyl 3-acetyl-2-acetyloxybenzoate

C15H18O7 — CID 22620908

IUPAC2-(2-hydroxyethoxy)ethyl 3-acetyl-2-acetyloxybenzoate
SMILESCC(=O)Oc1c(C(C)=O)cccc1C(=O)OCCOCCO
InChIInChI=1S/C15H18O7/c1-10(17)12-4-3-5-13(14(12)22-11(2)18)15(19)21-9-8-20-7-6-16/h3-5,16H,6-9H2,1-2H3
InChIKeyNMJYDESMAHITEM-UHFFFAOYSA-N
MW310.30 g/mol
LogP0.98
Rot. Bonds8

About 2-(2-hydroxyethoxy)ethyl 3-acetyl-2-acetyloxybenzoate

2-(2-hydroxyethoxy)ethyl 3-acetyl-2-acetyloxybenzoate (PubChem CID 22620908) has the molecular formula C15H18O7 and a molecular weight of 310.30 g/mol. Its IUPAC name is 2-(2-hydroxyethoxy)ethyl 3-acetyl-2-acetyloxybenzoate.

Molecular Properties

Compound Name2-(2-hydroxyethoxy)ethyl 3-acetyl-2-acetyloxybenzoate
PubChem CID22620908
Molecular FormulaC15H18O7
Molecular Weight310.30 g/mol
Exact Mass310.11
IUPAC Name2-(2-hydroxyethoxy)ethyl 3-acetyl-2-acetyloxybenzoate
SMILESCC(=O)Oc1c(C(C)=O)cccc1C(=O)OCCOCCO
InChIInChI=1S/C15H18O7/c1-10(17)12-4-3-5-13(14(12)22-11(2)18)15(19)21-9-8-20-7-6-16/h3-5,16H,6-9H2,1-2H3
InChIKeyNMJYDESMAHITEM-UHFFFAOYSA-N
XLogP0.98
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-O-[2-(2-hydroxyethoxy)ethyl] 2-O-[2-(2-methoxyethoxy)ethyl] benzene-1,2-dicarboxylate
CID 153260877
(2-acetyl-6-hydroxyphenyl) acetate
CID 586390
3-acetyl-2-acetyloxybenzoic acid
CID 18432402
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-sulfanylbenzoate
CID 71446016
cadmium(2+);bis(2-[2-(2-hydroxyethoxy)ethoxycarbonyl]benzoate)
CID 101274297
1-O-decyl 2-O-[2-(2-hydroxyethoxy)ethyl] benzene-1,2-dicarboxylate
CID 170841279
dibutyl benzene-1,2-dicarboxylate;2-(2-hydroxyethoxy)ethanol
CID 21326814
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,3-dimethoxybenzoate
CID 139804909
2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl acetate
CID 91699049
2-acetyloxyethyl 2-acetyloxybenzoate
CID 91699041
sodium 3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-2-sulfobenzoate
CID 156852113
2-[2-(2-acetyloxybenzoyl)oxyethoxy]acetic acid
CID 124895090

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethoxy)ethyl 3-acetyl-2-acetyloxybenzoate?
The IUPAC name of 2-(2-hydroxyethoxy)ethyl 3-acetyl-2-acetyloxybenzoate (CID 22620908) is 2-(2-hydroxyethoxy)ethyl 3-acetyl-2-acetyloxybenzoate.
What is the SMILES notation for 2-(2-hydroxyethoxy)ethyl 3-acetyl-2-acetyloxybenzoate?
The canonical SMILES for 2-(2-hydroxyethoxy)ethyl 3-acetyl-2-acetyloxybenzoate is CC(=O)Oc1c(C(C)=O)cccc1C(=O)OCCOCCO.
What is the InChIKey of 2-(2-hydroxyethoxy)ethyl 3-acetyl-2-acetyloxybenzoate?
The InChIKey is NMJYDESMAHITEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O7/c1-10(17)12-4-3-5-13(14(12)22-11(2)18)15(19)21-9-8-20-7-6-16/h3-5,16H,6-9H2,1-2H3.
What are the key properties of 2-(2-hydroxyethoxy)ethyl 3-acetyl-2-acetyloxybenzoate?
2-(2-hydroxyethoxy)ethyl 3-acetyl-2-acetyloxybenzoate has a molecular weight of 310.30 g/mol, XLogP of 0.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethoxy)ethyl 3-acetyl-2-acetyloxybenzoate is sourced from PubChem (CID 22620908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).