3-[3-(3-methylbutoxy)benzoyl]oxybenzoic acid

C19H20O5 — CID 54855119

IUPAC3-[3-(3-methylbutoxy)benzoyl]oxybenzoic acid
SMILESCC(C)CCOc1cccc(C(=O)Oc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C19H20O5/c1-13(2)9-10-23-16-7-4-6-15(12-16)19(22)24-17-8-3-5-14(11-17)18(20)21/h3-8,11-13H,9-10H2,1-2H3,(H,20,21)
InChIKeyHLDOKKHLRFNIPP-UHFFFAOYSA-N
MW328.36 g/mol
LogP4.03
Rot. Bonds7

About 3-[3-(3-methylbutoxy)benzoyl]oxybenzoic acid

3-[3-(3-methylbutoxy)benzoyl]oxybenzoic acid (PubChem CID 54855119) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is 3-[3-(3-methylbutoxy)benzoyl]oxybenzoic acid.

Molecular Properties

Compound Name3-[3-(3-methylbutoxy)benzoyl]oxybenzoic acid
PubChem CID54855119
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Name3-[3-(3-methylbutoxy)benzoyl]oxybenzoic acid
SMILESCC(C)CCOc1cccc(C(=O)Oc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C19H20O5/c1-13(2)9-10-23-16-7-4-6-15(12-16)19(22)24-17-8-3-5-14(11-17)18(20)21/h3-8,11-13H,9-10H2,1-2H3,(H,20,21)
InChIKeyHLDOKKHLRFNIPP-UHFFFAOYSA-N
XLogP4.03
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3-(3-methylbutoxy)benzoyl]oxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[4-(3-methylbutoxy)benzoyl]oxybenzoate
CID 23011810
3-[3-[methyl(2-methylpropyl)amino]propoxy]benzoic acid
CID 63069312
[3-(2-phenoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate
CID 17161912
3-[2-[bis(2-methylpropyl)amino]ethoxy]benzoic acid
CID 22682901
3-(4-butoxybenzoyl)oxybenzoic acid
CID 54855226
3-[2-(5-methylhexan-2-ylamino)ethoxy]benzoic acid
CID 103252192
3-[4-(3-carboxyphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 70550616
3-(3-methylbutoxycarbonyl)benzoic acid;propane
CID 142336643
3-[2-(2-methylpropylamino)ethoxy]benzoic acid
CID 103231029
3-[4-(4-decoxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 146037895
(3-propoxycarbonylphenyl) 3-bromo-4-(3-methylbutoxy)benzoate
CID 17169693
3-[4-(4-propan-2-ylphenoxy)butoxy]benzoic acid
CID 82097997

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methylbutoxy)benzoyl]oxybenzoic acid?
The IUPAC name of 3-[3-(3-methylbutoxy)benzoyl]oxybenzoic acid (CID 54855119) is 3-[3-(3-methylbutoxy)benzoyl]oxybenzoic acid.
What is the SMILES notation for 3-[3-(3-methylbutoxy)benzoyl]oxybenzoic acid?
The canonical SMILES for 3-[3-(3-methylbutoxy)benzoyl]oxybenzoic acid is CC(C)CCOc1cccc(C(=O)Oc2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[3-(3-methylbutoxy)benzoyl]oxybenzoic acid?
The InChIKey is HLDOKKHLRFNIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O5/c1-13(2)9-10-23-16-7-4-6-15(12-16)19(22)24-17-8-3-5-14(11-17)18(20)21/h3-8,11-13H,9-10H2,1-2H3,(H,20,21).
What are the key properties of 3-[3-(3-methylbutoxy)benzoyl]oxybenzoic acid?
3-[3-(3-methylbutoxy)benzoyl]oxybenzoic acid has a molecular weight of 328.36 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methylbutoxy)benzoyl]oxybenzoic acid is sourced from PubChem (CID 54855119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).