3-propoxybenzoic acid

C10H12O3 — CID 586799

IUPAC3-propoxybenzoic acid
SMILESCCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C10H12O3/c1-2-6-13-9-5-3-4-8(7-9)10(11)12/h3-5,7H,2,6H2,1H3,(H,11,12)
InChIKeyZMXUPQVAIFGMPS-UHFFFAOYSA-N
MW180.20 g/mol
LogP2.17
Rot. Bonds4

About 3-propoxybenzoic acid

3-propoxybenzoic acid (PubChem CID 586799) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 3-propoxybenzoic acid.

Molecular Properties

Compound Name3-propoxybenzoic acid
PubChem CID586799
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name3-propoxybenzoic acid
SMILESCCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C10H12O3/c1-2-6-13-9-5-3-4-8(7-9)10(11)12/h3-5,7H,2,6H2,1H3,(H,11,12)
InChIKeyZMXUPQVAIFGMPS-UHFFFAOYSA-N
XLogP2.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of 3-propoxybenzoic acid?
The IUPAC name of 3-propoxybenzoic acid (CID 586799) is 3-propoxybenzoic acid.
What is the SMILES notation for 3-propoxybenzoic acid?
The canonical SMILES for 3-propoxybenzoic acid is CCCOc1cccc(C(=O)O)c1.
What is the InChIKey of 3-propoxybenzoic acid?
The InChIKey is ZMXUPQVAIFGMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-2-6-13-9-5-3-4-8(7-9)10(11)12/h3-5,7H,2,6H2,1H3,(H,11,12).
What are the key properties of 3-propoxybenzoic acid?
3-propoxybenzoic acid has a molecular weight of 180.20 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propoxybenzoic acid is sourced from PubChem (CID 586799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).