3-(2-methylpropoxy)benzoic acid

C11H14O3 — CID 841792

IUPAC3-(2-methylpropoxy)benzoic acid
SMILESCC(C)COc1cccc(C(=O)O)c1
InChIInChI=1S/C11H14O3/c1-8(2)7-14-10-5-3-4-9(6-10)11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)
InChIKeyHNFBIJQQSNTRRR-UHFFFAOYSA-N
MW194.23 g/mol
LogP2.42
Rot. Bonds4

About 3-(2-methylpropoxy)benzoic acid

3-(2-methylpropoxy)benzoic acid (PubChem CID 841792) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 3-(2-methylpropoxy)benzoic acid.

Molecular Properties

Compound Name3-(2-methylpropoxy)benzoic acid
PubChem CID841792
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name3-(2-methylpropoxy)benzoic acid
SMILESCC(C)COc1cccc(C(=O)O)c1
InChIInChI=1S/C11H14O3/c1-8(2)7-14-10-5-3-4-9(6-10)11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)
InChIKeyHNFBIJQQSNTRRR-UHFFFAOYSA-N
XLogP2.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropoxy)benzoic acid?
The IUPAC name of 3-(2-methylpropoxy)benzoic acid (CID 841792) is 3-(2-methylpropoxy)benzoic acid.
What is the SMILES notation for 3-(2-methylpropoxy)benzoic acid?
The canonical SMILES for 3-(2-methylpropoxy)benzoic acid is CC(C)COc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(2-methylpropoxy)benzoic acid?
The InChIKey is HNFBIJQQSNTRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-8(2)7-14-10-5-3-4-9(6-10)11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13).
What are the key properties of 3-(2-methylpropoxy)benzoic acid?
3-(2-methylpropoxy)benzoic acid has a molecular weight of 194.23 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropoxy)benzoic acid is sourced from PubChem (CID 841792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).