3-propan-2-yloxybenzoic acid

C10H12O3 — CID 586709

IUPAC3-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1cccc(C(=O)O)c1
InChIInChI=1S/C10H12O3/c1-7(2)13-9-5-3-4-8(6-9)10(11)12/h3-7H,1-2H3,(H,11,12)
InChIKeyQPVBLLQBUNVSJT-UHFFFAOYSA-N
MW180.20 g/mol
LogP2.17
Rot. Bonds3

About 3-propan-2-yloxybenzoic acid

3-propan-2-yloxybenzoic acid (PubChem CID 586709) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 3-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name3-propan-2-yloxybenzoic acid
PubChem CID586709
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name3-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1cccc(C(=O)O)c1
InChIInChI=1S/C10H12O3/c1-7(2)13-9-5-3-4-8(6-9)10(11)12/h3-7H,1-2H3,(H,11,12)
InChIKeyQPVBLLQBUNVSJT-UHFFFAOYSA-N
XLogP2.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 75787
4-Methoxybenzoic Acid
CID 7478
Phenyl benzoate
CID 7169
2-Methoxybenzoic acid
CID 11370
3-Methoxybenzoic Acid
CID 11461
3-Methoxybenzaldehyde
CID 11569
2-Hydroxy-5-methoxybenzaldehyde
CID 95695
Tosiben
CID 68093

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yloxybenzoic acid?
The IUPAC name of 3-propan-2-yloxybenzoic acid (CID 586709) is 3-propan-2-yloxybenzoic acid.
What is the SMILES notation for 3-propan-2-yloxybenzoic acid?
The canonical SMILES for 3-propan-2-yloxybenzoic acid is CC(C)Oc1cccc(C(=O)O)c1.
What is the InChIKey of 3-propan-2-yloxybenzoic acid?
The InChIKey is QPVBLLQBUNVSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-7(2)13-9-5-3-4-8(6-9)10(11)12/h3-7H,1-2H3,(H,11,12).
What are the key properties of 3-propan-2-yloxybenzoic acid?
3-propan-2-yloxybenzoic acid has a molecular weight of 180.20 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yloxybenzoic acid is sourced from PubChem (CID 586709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).