6-butoxynaphthalene-2-carboxylic acid

C15H16O3 — CID 11021128

IUPAC6-butoxynaphthalene-2-carboxylic acid
SMILESCCCCOc1ccc2cc(C(=O)O)ccc2c1
InChIInChI=1S/C15H16O3/c1-2-3-8-18-14-7-6-11-9-13(15(16)17)5-4-12(11)10-14/h4-7,9-10H,2-3,8H2,1H3,(H,16,17)
InChIKeyIERXLLJDJKTUDO-UHFFFAOYSA-N
MW244.29 g/mol
LogP3.72
Rot. Bonds5

About 6-butoxynaphthalene-2-carboxylic acid

6-butoxynaphthalene-2-carboxylic acid (PubChem CID 11021128) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is 6-butoxynaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-butoxynaphthalene-2-carboxylic acid
PubChem CID11021128
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name6-butoxynaphthalene-2-carboxylic acid
SMILESCCCCOc1ccc2cc(C(=O)O)ccc2c1
InChIInChI=1S/C15H16O3/c1-2-3-8-18-14-7-6-11-9-13(15(16)17)5-4-12(11)10-14/h4-7,9-10H,2-3,8H2,1H3,(H,16,17)
InChIKeyIERXLLJDJKTUDO-UHFFFAOYSA-N
XLogP3.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 53.72
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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Frequently Asked Questions

What is the IUPAC name of 6-butoxynaphthalene-2-carboxylic acid?
The IUPAC name of 6-butoxynaphthalene-2-carboxylic acid (CID 11021128) is 6-butoxynaphthalene-2-carboxylic acid.
What is the SMILES notation for 6-butoxynaphthalene-2-carboxylic acid?
The canonical SMILES for 6-butoxynaphthalene-2-carboxylic acid is CCCCOc1ccc2cc(C(=O)O)ccc2c1.
What is the InChIKey of 6-butoxynaphthalene-2-carboxylic acid?
The InChIKey is IERXLLJDJKTUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3/c1-2-3-8-18-14-7-6-11-9-13(15(16)17)5-4-12(11)10-14/h4-7,9-10H,2-3,8H2,1H3,(H,16,17).
What are the key properties of 6-butoxynaphthalene-2-carboxylic acid?
6-butoxynaphthalene-2-carboxylic acid has a molecular weight of 244.29 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 11021128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).