7-butoxy-3-hydroxynaphthalene-2-carboxylic acid

C15H16O4 — CID 20559604

IUPAC7-butoxy-3-hydroxynaphthalene-2-carboxylic acid
SMILESCCCCOc1ccc2cc(O)c(C(=O)O)cc2c1
InChIInChI=1S/C15H16O4/c1-2-3-6-19-12-5-4-10-9-14(16)13(15(17)18)8-11(10)7-12/h4-5,7-9,16H,2-3,6H2,1H3,(H,17,18)
InChIKeyIMARHRMOBQQEOP-UHFFFAOYSA-N
MW260.29 g/mol
LogP3.42
Rot. Bonds5

About 7-butoxy-3-hydroxynaphthalene-2-carboxylic acid

7-butoxy-3-hydroxynaphthalene-2-carboxylic acid (PubChem CID 20559604) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is 7-butoxy-3-hydroxynaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name7-butoxy-3-hydroxynaphthalene-2-carboxylic acid
PubChem CID20559604
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name7-butoxy-3-hydroxynaphthalene-2-carboxylic acid
SMILESCCCCOc1ccc2cc(O)c(C(=O)O)cc2c1
InChIInChI=1S/C15H16O4/c1-2-3-6-19-12-5-4-10-9-14(16)13(15(17)18)8-11(10)7-12/h4-5,7-9,16H,2-3,6H2,1H3,(H,17,18)
InChIKeyIMARHRMOBQQEOP-UHFFFAOYSA-N
XLogP3.42
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-hexoxy-2-hydroxybenzoic acid
CID 19036724
5-hexadecoxy-2-hydroxybenzoic acid
CID 21495003
2-hydroxy-5-[2-(6-pentoxynaphthalen-2-yl)ethynyl]benzoic acid
CID 167443077
4-[3-(4-carboxy-3-hydroxyphenoxy)propoxy]-2-hydroxybenzoic acid
CID 71341364
6-octadecoxynaphthalene-2-carboxylic acid
CID 71245003
1-chloro-6-octoxynaphthalene-2-carboxylic acid
CID 57123224
4-decoxy-2-hexoxybenzoic acid
CID 141156533
7-octoxy-2-oxochromene-3-carboxylic acid
CID 21182395
3,7-dihydroxynaphthalene-2-carboxylic acid
CID 158168218
2,5-didodecoxybenzoic acid
CID 168826367
2-amino-5-heptoxybenzoic acid
CID 54888058
3-hydroxynaphthalene-2-carboxylic acid;octanamide
CID 22901759

Frequently Asked Questions

What is the IUPAC name of 7-butoxy-3-hydroxynaphthalene-2-carboxylic acid?
The IUPAC name of 7-butoxy-3-hydroxynaphthalene-2-carboxylic acid (CID 20559604) is 7-butoxy-3-hydroxynaphthalene-2-carboxylic acid.
What is the SMILES notation for 7-butoxy-3-hydroxynaphthalene-2-carboxylic acid?
The canonical SMILES for 7-butoxy-3-hydroxynaphthalene-2-carboxylic acid is CCCCOc1ccc2cc(O)c(C(=O)O)cc2c1.
What is the InChIKey of 7-butoxy-3-hydroxynaphthalene-2-carboxylic acid?
The InChIKey is IMARHRMOBQQEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-2-3-6-19-12-5-4-10-9-14(16)13(15(17)18)8-11(10)7-12/h4-5,7-9,16H,2-3,6H2,1H3,(H,17,18).
What are the key properties of 7-butoxy-3-hydroxynaphthalene-2-carboxylic acid?
7-butoxy-3-hydroxynaphthalene-2-carboxylic acid has a molecular weight of 260.29 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butoxy-3-hydroxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 20559604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).