4-(6-methoxynaphthalen-2-yl)-3-methylbutanoic acid

C16H18O3 — CID 116926814

IUPAC4-(6-methoxynaphthalen-2-yl)-3-methylbutanoic acid
SMILESCOc1ccc2cc(CC(C)CC(=O)O)ccc2c1
InChIInChI=1S/C16H18O3/c1-11(8-16(17)18)7-12-3-4-14-10-15(19-2)6-5-13(14)9-12/h3-6,9-11H,7-8H2,1-2H3,(H,17,18)
InChIKeyJAVNFHRTOJHYBK-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.50
Rot. Bonds5

About 4-(6-methoxynaphthalen-2-yl)-3-methylbutanoic acid

4-(6-methoxynaphthalen-2-yl)-3-methylbutanoic acid (PubChem CID 116926814) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is 4-(6-methoxynaphthalen-2-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(6-methoxynaphthalen-2-yl)-3-methylbutanoic acid
PubChem CID116926814
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name4-(6-methoxynaphthalen-2-yl)-3-methylbutanoic acid
SMILESCOc1ccc2cc(CC(C)CC(=O)O)ccc2c1
InChIInChI=1S/C16H18O3/c1-11(8-16(17)18)7-12-3-4-14-10-15(19-2)6-5-13(14)9-12/h3-6,9-11H,7-8H2,1-2H3,(H,17,18)
InChIKeyJAVNFHRTOJHYBK-UHFFFAOYSA-N
XLogP3.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(6-methoxynaphthalen-2-yl)butan-2-ol
CID 67660924
methyl (2S)-2-amino-3-(6-methoxynaphthalen-2-yl)propanoate
CID 171238349
4-(4-methoxyphenoxy)-3-methylbutanoic acid
CID 112508051
trans-(1R,2R)-2-[[(2R)-1-(6-methoxynaphthalen-2-yl)propan-2-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 167774325
5-(4-methoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 2759684
1-(4-methoxyphenyl)-2-methylheptan-4-one
CID 83932106
1-[(6-methoxynaphthalen-2-yl)methyl]-3-propan-2-ylurea
CID 24612075
(6-methoxynaphthalen-2-yl)methylcarbamic acid
CID 115170918
4-(4-hydroxyphenyl)-3-methylbutanoic acid
CID 23378394
4-[(6-methoxynaphthalen-2-yl)methylamino]butanoic acid
CID 60782976
2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]butanoic acid
CID 65068401
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804

Frequently Asked Questions

What is the IUPAC name of 4-(6-methoxynaphthalen-2-yl)-3-methylbutanoic acid?
The IUPAC name of 4-(6-methoxynaphthalen-2-yl)-3-methylbutanoic acid (CID 116926814) is 4-(6-methoxynaphthalen-2-yl)-3-methylbutanoic acid.
What is the SMILES notation for 4-(6-methoxynaphthalen-2-yl)-3-methylbutanoic acid?
The canonical SMILES for 4-(6-methoxynaphthalen-2-yl)-3-methylbutanoic acid is COc1ccc2cc(CC(C)CC(=O)O)ccc2c1.
What is the InChIKey of 4-(6-methoxynaphthalen-2-yl)-3-methylbutanoic acid?
The InChIKey is JAVNFHRTOJHYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-11(8-16(17)18)7-12-3-4-14-10-15(19-2)6-5-13(14)9-12/h3-6,9-11H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 4-(6-methoxynaphthalen-2-yl)-3-methylbutanoic acid?
4-(6-methoxynaphthalen-2-yl)-3-methylbutanoic acid has a molecular weight of 258.32 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methoxynaphthalen-2-yl)-3-methylbutanoic acid is sourced from PubChem (CID 116926814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).