2-(2-pentoxybenzoyl)oxybenzoic acid

C19H20O5 — CID 54855144

IUPAC2-(2-pentoxybenzoyl)oxybenzoic acid
SMILESCCCCCOc1ccccc1C(=O)Oc1ccccc1C(=O)O
InChIInChI=1S/C19H20O5/c1-2-3-8-13-23-16-11-6-5-10-15(16)19(22)24-17-12-7-4-9-14(17)18(20)21/h4-7,9-12H,2-3,8,13H2,1H3,(H,20,21)
InChIKeyAUBXUBHVYHZORC-UHFFFAOYSA-N
MW328.36 g/mol
LogP4.17
Rot. Bonds8

About 2-(2-pentoxybenzoyl)oxybenzoic acid

2-(2-pentoxybenzoyl)oxybenzoic acid (PubChem CID 54855144) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is 2-(2-pentoxybenzoyl)oxybenzoic acid.

Molecular Properties

Compound Name2-(2-pentoxybenzoyl)oxybenzoic acid
PubChem CID54855144
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Name2-(2-pentoxybenzoyl)oxybenzoic acid
SMILESCCCCCOc1ccccc1C(=O)Oc1ccccc1C(=O)O
InChIInChI=1S/C19H20O5/c1-2-3-8-13-23-16-11-6-5-10-15(16)19(22)24-17-12-7-4-9-14(17)18(20)21/h4-7,9-12H,2-3,8,13H2,1H3,(H,20,21)
InChIKeyAUBXUBHVYHZORC-UHFFFAOYSA-N
XLogP4.17
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-pentoxybenzoic acid;hydrochloride
CID 70416265
2-nonoxybenzoic acid;zinc
CID 70396181
2-dodecoxybenzoic acid;nickel
CID 87443191
calcium;2-hexadecoxybenzoic acid;hydride
CID 173426862
2-(3-pentoxypropoxy)benzoic acid
CID 63074508
2-butoxybenzoic acid;carbonic acid
CID 137455653
2-(2-acetyloxybenzoyl)oxybenzoic acid;1-chloropentane
CID 174970896
2-(12-hexylsulfanyldodecoxy)benzoic acid
CID 139706112
2-(2-heptoxyphenyl)benzoic acid
CID 70433575
hexyl 2-hexoxybenzoate
CID 86163108
dodecyl 2-dodecoxybenzoate
CID 57240468
(2-cyanophenyl) 2-octoxybenzoate
CID 150082093

Frequently Asked Questions

What is the IUPAC name of 2-(2-pentoxybenzoyl)oxybenzoic acid?
The IUPAC name of 2-(2-pentoxybenzoyl)oxybenzoic acid (CID 54855144) is 2-(2-pentoxybenzoyl)oxybenzoic acid.
What is the SMILES notation for 2-(2-pentoxybenzoyl)oxybenzoic acid?
The canonical SMILES for 2-(2-pentoxybenzoyl)oxybenzoic acid is CCCCCOc1ccccc1C(=O)Oc1ccccc1C(=O)O.
What is the InChIKey of 2-(2-pentoxybenzoyl)oxybenzoic acid?
The InChIKey is AUBXUBHVYHZORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O5/c1-2-3-8-13-23-16-11-6-5-10-15(16)19(22)24-17-12-7-4-9-14(17)18(20)21/h4-7,9-12H,2-3,8,13H2,1H3,(H,20,21).
What are the key properties of 2-(2-pentoxybenzoyl)oxybenzoic acid?
2-(2-pentoxybenzoyl)oxybenzoic acid has a molecular weight of 328.36 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pentoxybenzoyl)oxybenzoic acid is sourced from PubChem (CID 54855144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).