2-methoxy-3-pentylbenzoic acid

C13H18O3 — CID 67238338

IUPAC2-methoxy-3-pentylbenzoic acid
SMILESCCCCCc1cccc(C(=O)O)c1OC
InChIInChI=1S/C13H18O3/c1-3-4-5-7-10-8-6-9-11(13(14)15)12(10)16-2/h6,8-9H,3-5,7H2,1-2H3,(H,14,15)
InChIKeyPLCLUNPUGOXIQM-UHFFFAOYSA-N
MW222.28 g/mol
LogP3.13
Rot. Bonds6

About 2-methoxy-3-pentylbenzoic acid

2-methoxy-3-pentylbenzoic acid (PubChem CID 67238338) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-methoxy-3-pentylbenzoic acid.

Molecular Properties

Compound Name2-methoxy-3-pentylbenzoic acid
PubChem CID67238338
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2-methoxy-3-pentylbenzoic acid
SMILESCCCCCc1cccc(C(=O)O)c1OC
InChIInChI=1S/C13H18O3/c1-3-4-5-7-10-8-6-9-11(13(14)15)12(10)16-2/h6,8-9H,3-5,7H2,1-2H3,(H,14,15)
InChIKeyPLCLUNPUGOXIQM-UHFFFAOYSA-N
XLogP3.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-hexyl-2-methoxybenzoic acid
CID 90189065
2-butoxy-3-butylbenzoic acid
CID 22223226
3-tetradecylphthalic acid
CID 22912670
3-dodecylphthalic acid
CID 19855185
3-heptyl-2-hydroxybenzoic acid
CID 67845198
2-amino-3-decylbenzoic acid
CID 118902812
azane;2-octylbenzoic acid
CID 70171834
CID 159889030
CID 159889030
3-(aminomethyl)-2-methoxybenzoic acid;hydrochloride
CID 140688179
magnesium;2-hexylbenzoic acid;hydride
CID 173426888
3-butoxy-2-methoxybenzoic acid
CID 82161610
potassium 2-carboxy-6-tetradecylphenolate
CID 101311336

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-pentylbenzoic acid?
The IUPAC name of 2-methoxy-3-pentylbenzoic acid (CID 67238338) is 2-methoxy-3-pentylbenzoic acid.
What is the SMILES notation for 2-methoxy-3-pentylbenzoic acid?
The canonical SMILES for 2-methoxy-3-pentylbenzoic acid is CCCCCc1cccc(C(=O)O)c1OC.
What is the InChIKey of 2-methoxy-3-pentylbenzoic acid?
The InChIKey is PLCLUNPUGOXIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-4-5-7-10-8-6-9-11(13(14)15)12(10)16-2/h6,8-9H,3-5,7H2,1-2H3,(H,14,15).
What are the key properties of 2-methoxy-3-pentylbenzoic acid?
2-methoxy-3-pentylbenzoic acid has a molecular weight of 222.28 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-pentylbenzoic acid is sourced from PubChem (CID 67238338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).