3-chloro-4-(oxolan-3-ylmethoxy)benzoic acid

C12H13ClO4 — CID 61379805

IUPAC3-chloro-4-(oxolan-3-ylmethoxy)benzoic acid
SMILESO=C(O)c1ccc(OCC2CCOC2)c(Cl)c1
InChIInChI=1S/C12H13ClO4/c13-10-5-9(12(14)15)1-2-11(10)17-7-8-3-4-16-6-8/h1-2,5,8H,3-4,6-7H2,(H,14,15)
InChIKeyDDVYEXNFABTILJ-UHFFFAOYSA-N
MW256.68 g/mol
LogP2.45
Rot. Bonds4

About 3-chloro-4-(oxolan-3-ylmethoxy)benzoic acid

3-chloro-4-(oxolan-3-ylmethoxy)benzoic acid (PubChem CID 61379805) has the molecular formula C12H13ClO4 and a molecular weight of 256.68 g/mol. Its IUPAC name is 3-chloro-4-(oxolan-3-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name3-chloro-4-(oxolan-3-ylmethoxy)benzoic acid
PubChem CID61379805
Molecular FormulaC12H13ClO4
Molecular Weight256.68 g/mol
Exact Mass256.05
IUPAC Name3-chloro-4-(oxolan-3-ylmethoxy)benzoic acid
SMILESO=C(O)c1ccc(OCC2CCOC2)c(Cl)c1
InChIInChI=1S/C12H13ClO4/c13-10-5-9(12(14)15)1-2-11(10)17-7-8-3-4-16-6-8/h1-2,5,8H,3-4,6-7H2,(H,14,15)
InChIKeyDDVYEXNFABTILJ-UHFFFAOYSA-N
XLogP2.45
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.68
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(oxolan-3-ylmethoxy)benzoic acid?
The IUPAC name of 3-chloro-4-(oxolan-3-ylmethoxy)benzoic acid (CID 61379805) is 3-chloro-4-(oxolan-3-ylmethoxy)benzoic acid.
What is the SMILES notation for 3-chloro-4-(oxolan-3-ylmethoxy)benzoic acid?
The canonical SMILES for 3-chloro-4-(oxolan-3-ylmethoxy)benzoic acid is O=C(O)c1ccc(OCC2CCOC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(oxolan-3-ylmethoxy)benzoic acid?
The InChIKey is DDVYEXNFABTILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4/c13-10-5-9(12(14)15)1-2-11(10)17-7-8-3-4-16-6-8/h1-2,5,8H,3-4,6-7H2,(H,14,15).
What are the key properties of 3-chloro-4-(oxolan-3-ylmethoxy)benzoic acid?
3-chloro-4-(oxolan-3-ylmethoxy)benzoic acid has a molecular weight of 256.68 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(oxolan-3-ylmethoxy)benzoic acid is sourced from PubChem (CID 61379805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).