3-hexyl-2-methoxybenzoic acid

C14H20O3 — CID 90189065

IUPAC3-hexyl-2-methoxybenzoic acid
SMILESCCCCCCc1cccc(C(=O)O)c1OC
InChIInChI=1S/C14H20O3/c1-3-4-5-6-8-11-9-7-10-12(14(15)16)13(11)17-2/h7,9-10H,3-6,8H2,1-2H3,(H,15,16)
InChIKeyVEJQUJJRGXRVAF-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.52
Rot. Bonds7

About 3-hexyl-2-methoxybenzoic acid

3-hexyl-2-methoxybenzoic acid (PubChem CID 90189065) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-hexyl-2-methoxybenzoic acid.

Molecular Properties

Compound Name3-hexyl-2-methoxybenzoic acid
PubChem CID90189065
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name3-hexyl-2-methoxybenzoic acid
SMILESCCCCCCc1cccc(C(=O)O)c1OC
InChIInChI=1S/C14H20O3/c1-3-4-5-6-8-11-9-7-10-12(14(15)16)13(11)17-2/h7,9-10H,3-6,8H2,1-2H3,(H,15,16)
InChIKeyVEJQUJJRGXRVAF-UHFFFAOYSA-N
XLogP3.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.52
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

2-methoxy-3-pentylbenzoic acid
CID 67238338
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
magnesium;2-hexylbenzoic acid;hydride
CID 173426888
potassium 2-carboxy-6-tetradecylphenolate
CID 101311336
calcium 2-carboxy-6-hexadecylphenolate
CID 54724017
2-decyl-6-methoxybenzoic acid
CID 20757679

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-2-methoxybenzoic acid?
The IUPAC name of 3-hexyl-2-methoxybenzoic acid (CID 90189065) is 3-hexyl-2-methoxybenzoic acid.
What is the SMILES notation for 3-hexyl-2-methoxybenzoic acid?
The canonical SMILES for 3-hexyl-2-methoxybenzoic acid is CCCCCCc1cccc(C(=O)O)c1OC.
What is the InChIKey of 3-hexyl-2-methoxybenzoic acid?
The InChIKey is VEJQUJJRGXRVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-3-4-5-6-8-11-9-7-10-12(14(15)16)13(11)17-2/h7,9-10H,3-6,8H2,1-2H3,(H,15,16).
What are the key properties of 3-hexyl-2-methoxybenzoic acid?
3-hexyl-2-methoxybenzoic acid has a molecular weight of 236.31 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-2-methoxybenzoic acid is sourced from PubChem (CID 90189065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).