2-(2-acetyloxybenzoyl)oxybenzoic acid;1-chloropentane

C21H23ClO6 — CID 174970896

IUPAC2-(2-acetyloxybenzoyl)oxybenzoic acid;1-chloropentane
SMILESCC(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O.CCCCCCl
InChIInChI=1S/C16H12O6.C5H11Cl/c1-10(17)21-14-9-5-3-7-12(14)16(20)22-13-8-4-2-6-11(13)15(18)19;1-2-3-4-5-6/h2-9H,1H3,(H,18,19);2-5H2,1H3
InChIKeyWFVZCJOAUZLXKK-UHFFFAOYSA-N
MW406.86 g/mol
LogP4.94
Rot. Bonds7

About 2-(2-acetyloxybenzoyl)oxybenzoic acid;1-chloropentane

2-(2-acetyloxybenzoyl)oxybenzoic acid;1-chloropentane (PubChem CID 174970896) has the molecular formula C21H23ClO6 and a molecular weight of 406.86 g/mol. Its IUPAC name is 2-(2-acetyloxybenzoyl)oxybenzoic acid;1-chloropentane.

Molecular Properties

Compound Name2-(2-acetyloxybenzoyl)oxybenzoic acid;1-chloropentane
PubChem CID174970896
Molecular FormulaC21H23ClO6
Molecular Weight406.86 g/mol
Exact Mass406.12
IUPAC Name2-(2-acetyloxybenzoyl)oxybenzoic acid;1-chloropentane
SMILESCC(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O.CCCCCCl
InChIInChI=1S/C16H12O6.C5H11Cl/c1-10(17)21-14-9-5-3-7-12(14)16(20)22-13-8-4-2-6-11(13)15(18)19;1-2-3-4-5-6/h2-9H,1H3,(H,18,19);2-5H2,1H3
InChIKeyWFVZCJOAUZLXKK-UHFFFAOYSA-N
XLogP4.94
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.86
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 67421543
2-(2-pentoxybenzoyl)oxybenzoic acid
CID 54855144
2-acetyloxybenzoic acid;azane;ethanol;hydrate
CID 174981083
potassium;2-acetyloxybenzoic acid;chloride
CID 161210106
2-acetyloxybenzoic acid;ethene
CID 67877309
2-(2-acetyloxybenzoyl)oxy-4-aminobenzoic acid
CID 22723938
2-pentoxybenzoic acid;hydrochloride
CID 70416265
[4-(chloromethyl)phenyl] 2-acetyloxybenzoate
CID 10859700
2-nonoxybenzoic acid;zinc
CID 70396181
2-aminoacetic acid;1-chloropentane;phthalic acid
CID 175042010
2-dodecoxybenzoic acid;nickel
CID 87443191
2-(4-chlorobutoxycarbonyloxy)benzoic acid
CID 53358580

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyloxybenzoyl)oxybenzoic acid;1-chloropentane?
The IUPAC name of 2-(2-acetyloxybenzoyl)oxybenzoic acid;1-chloropentane (CID 174970896) is 2-(2-acetyloxybenzoyl)oxybenzoic acid;1-chloropentane.
What is the SMILES notation for 2-(2-acetyloxybenzoyl)oxybenzoic acid;1-chloropentane?
The canonical SMILES for 2-(2-acetyloxybenzoyl)oxybenzoic acid;1-chloropentane is CC(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O.CCCCCCl.
What is the InChIKey of 2-(2-acetyloxybenzoyl)oxybenzoic acid;1-chloropentane?
The InChIKey is WFVZCJOAUZLXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O6.C5H11Cl/c1-10(17)21-14-9-5-3-7-12(14)16(20)22-13-8-4-2-6-11(13)15(18)19;1-2-3-4-5-6/h2-9H,1H3,(H,18,19);2-5H2,1H3.
What are the key properties of 2-(2-acetyloxybenzoyl)oxybenzoic acid;1-chloropentane?
2-(2-acetyloxybenzoyl)oxybenzoic acid;1-chloropentane has a molecular weight of 406.86 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyloxybenzoyl)oxybenzoic acid;1-chloropentane is sourced from PubChem (CID 174970896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).