3-chloro-4,5-di(propan-2-yloxy)benzoic acid

C13H17ClO4 — CID 67042217

IUPAC3-chloro-4,5-di(propan-2-yloxy)benzoic acid
SMILESCC(C)Oc1cc(C(=O)O)cc(Cl)c1OC(C)C
InChIInChI=1S/C13H17ClO4/c1-7(2)17-11-6-9(13(15)16)5-10(14)12(11)18-8(3)4/h5-8H,1-4H3,(H,15,16)
InChIKeyGQYKAUQVEPYHHY-UHFFFAOYSA-N
MW272.73 g/mol
LogP3.61
Rot. Bonds5

About 3-chloro-4,5-di(propan-2-yloxy)benzoic acid

3-chloro-4,5-di(propan-2-yloxy)benzoic acid (PubChem CID 67042217) has the molecular formula C13H17ClO4 and a molecular weight of 272.73 g/mol. Its IUPAC name is 3-chloro-4,5-di(propan-2-yloxy)benzoic acid.

Molecular Properties

Compound Name3-chloro-4,5-di(propan-2-yloxy)benzoic acid
PubChem CID67042217
Molecular FormulaC13H17ClO4
Molecular Weight272.73 g/mol
Exact Mass272.08
IUPAC Name3-chloro-4,5-di(propan-2-yloxy)benzoic acid
SMILESCC(C)Oc1cc(C(=O)O)cc(Cl)c1OC(C)C
InChIInChI=1S/C13H17ClO4/c1-7(2)17-11-6-9(13(15)16)5-10(14)12(11)18-8(3)4/h5-8H,1-4H3,(H,15,16)
InChIKeyGQYKAUQVEPYHHY-UHFFFAOYSA-N
XLogP3.61
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4,5-di(propan-2-yloxy)benzoic acid?
The IUPAC name of 3-chloro-4,5-di(propan-2-yloxy)benzoic acid (CID 67042217) is 3-chloro-4,5-di(propan-2-yloxy)benzoic acid.
What is the SMILES notation for 3-chloro-4,5-di(propan-2-yloxy)benzoic acid?
The canonical SMILES for 3-chloro-4,5-di(propan-2-yloxy)benzoic acid is CC(C)Oc1cc(C(=O)O)cc(Cl)c1OC(C)C.
What is the InChIKey of 3-chloro-4,5-di(propan-2-yloxy)benzoic acid?
The InChIKey is GQYKAUQVEPYHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO4/c1-7(2)17-11-6-9(13(15)16)5-10(14)12(11)18-8(3)4/h5-8H,1-4H3,(H,15,16).
What are the key properties of 3-chloro-4,5-di(propan-2-yloxy)benzoic acid?
3-chloro-4,5-di(propan-2-yloxy)benzoic acid has a molecular weight of 272.73 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4,5-di(propan-2-yloxy)benzoic acid is sourced from PubChem (CID 67042217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).