6-(3-hydroxybutyl)naphthalene-1-carboxylic acid

C15H16O3 — CID 67125228

IUPAC6-(3-hydroxybutyl)naphthalene-1-carboxylic acid
SMILESCC(O)CCc1ccc2c(C(=O)O)cccc2c1
InChIInChI=1S/C15H16O3/c1-10(16)5-6-11-7-8-13-12(9-11)3-2-4-14(13)15(17)18/h2-4,7-10,16H,5-6H2,1H3,(H,17,18)
InChIKeyLQCHVYXQEOVAGA-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.85
Rot. Bonds4

About 6-(3-hydroxybutyl)naphthalene-1-carboxylic acid

6-(3-hydroxybutyl)naphthalene-1-carboxylic acid (PubChem CID 67125228) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is 6-(3-hydroxybutyl)naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name6-(3-hydroxybutyl)naphthalene-1-carboxylic acid
PubChem CID67125228
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name6-(3-hydroxybutyl)naphthalene-1-carboxylic acid
SMILESCC(O)CCc1ccc2c(C(=O)O)cccc2c1
InChIInChI=1S/C15H16O3/c1-10(16)5-6-11-7-8-13-12(9-11)3-2-4-14(13)15(17)18/h2-4,7-10,16H,5-6H2,1H3,(H,17,18)
InChIKeyLQCHVYXQEOVAGA-UHFFFAOYSA-N
XLogP2.85
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-hydroxybutyl)phthalic acid
CID 172943535
6-[8-[5-(2-aminoethyl)thiophene-2-carbonyl]oxynonyl]naphthalene-1-carboxylic acid
CID 130253131
calcium;2,4-bis(3-methylbutyl)benzoic acid;hydride
CID 174681315
tris(naphthalene-1-carboxylic acid);phosphane
CID 172834804
6-chloronaphthalene-1-carboxylic acid
CID 13288328
2,3-bis(3-methylbutyl)benzoic acid
CID 175962677
methanolate;bis(naphthalene-1-carboxylic acid);titanium(2+)
CID 91869033
5-[(5-carboxyanthracen-1-yl)methyl]anthracene-1-carboxylic acid
CID 88959445
(6-ethylnaphthalen-1-yl)-phenylmethanone
CID 67944513
benzene-1,3,5-tricarboxylic acid;naphthalene-1-carboxylic acid
CID 70544806
naphthalene-1-carboxylic acid;propanoic acid
CID 161134976
2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol
CID 175270418

Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxybutyl)naphthalene-1-carboxylic acid?
The IUPAC name of 6-(3-hydroxybutyl)naphthalene-1-carboxylic acid (CID 67125228) is 6-(3-hydroxybutyl)naphthalene-1-carboxylic acid.
What is the SMILES notation for 6-(3-hydroxybutyl)naphthalene-1-carboxylic acid?
The canonical SMILES for 6-(3-hydroxybutyl)naphthalene-1-carboxylic acid is CC(O)CCc1ccc2c(C(=O)O)cccc2c1.
What is the InChIKey of 6-(3-hydroxybutyl)naphthalene-1-carboxylic acid?
The InChIKey is LQCHVYXQEOVAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3/c1-10(16)5-6-11-7-8-13-12(9-11)3-2-4-14(13)15(17)18/h2-4,7-10,16H,5-6H2,1H3,(H,17,18).
What are the key properties of 6-(3-hydroxybutyl)naphthalene-1-carboxylic acid?
6-(3-hydroxybutyl)naphthalene-1-carboxylic acid has a molecular weight of 244.29 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxybutyl)naphthalene-1-carboxylic acid is sourced from PubChem (CID 67125228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).