3-methyl-3-naphthalen-1-ylbutanoic acid

C15H16O2 — CID 79020311

IUPAC3-methyl-3-naphthalen-1-ylbutanoic acid
SMILESCC(C)(CC(=O)O)c1cccc2ccccc12
InChIInChI=1S/C15H16O2/c1-15(2,10-14(16)17)13-9-5-7-11-6-3-4-8-12(11)13/h3-9H,10H2,1-2H3,(H,16,17)
InChIKeyGDDQCGDFHZPOSN-UHFFFAOYSA-N
MW228.29 g/mol
LogP3.59
Rot. Bonds3

About 3-methyl-3-naphthalen-1-ylbutanoic acid

3-methyl-3-naphthalen-1-ylbutanoic acid (PubChem CID 79020311) has the molecular formula C15H16O2 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-methyl-3-naphthalen-1-ylbutanoic acid.

Molecular Properties

Compound Name3-methyl-3-naphthalen-1-ylbutanoic acid
PubChem CID79020311
Molecular FormulaC15H16O2
Molecular Weight228.29 g/mol
Exact Mass228.12
IUPAC Name3-methyl-3-naphthalen-1-ylbutanoic acid
SMILESCC(C)(CC(=O)O)c1cccc2ccccc12
InChIInChI=1S/C15H16O2/c1-15(2,10-14(16)17)13-9-5-7-11-6-3-4-8-12(11)13/h3-9H,10H2,1-2H3,(H,16,17)
InChIKeyGDDQCGDFHZPOSN-UHFFFAOYSA-N
XLogP3.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-hydroxy-3-naphthalen-1-ylbutanoic acid
CID 598604
3-methyl-3-(2-methylnaphthalen-1-yl)butanoic acid
CID 81432278
3-(2-fluoro-3-methylphenyl)-3-methylbutanoic acid
CID 117300324
(2S)-2-(methylamino)-2-naphthalen-1-ylpropanoic acid
CID 66760761
(2R)-2-(methylamino)-2-naphthalen-1-ylpropanoic acid
CID 67197757
1-(1,1-dinaphthalen-1-ylethyl)naphthalene
CID 91541516
3-[2-(2,2-difluoropropyl)phenyl]-3-methylbutanoic acid
CID 117394032
3-(2-ethoxyphenyl)-3-methylbutanoic acid
CID 81003890
3-methyl-3-naphthalen-1-yloxybutanoic acid
CID 82085420
2,10-dimethyl-2,10-dinaphthalen-1-ylundeca-4,7-dien-6-one
CID 139998268
2-methyl-2-naphthalen-1-ylbutanoyl chloride
CID 117047849
3-[2-(2-hydroxypropyl)phenyl]-3-methylbutanoic acid
CID 115112921

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-naphthalen-1-ylbutanoic acid?
The IUPAC name of 3-methyl-3-naphthalen-1-ylbutanoic acid (CID 79020311) is 3-methyl-3-naphthalen-1-ylbutanoic acid.
What is the SMILES notation for 3-methyl-3-naphthalen-1-ylbutanoic acid?
The canonical SMILES for 3-methyl-3-naphthalen-1-ylbutanoic acid is CC(C)(CC(=O)O)c1cccc2ccccc12.
What is the InChIKey of 3-methyl-3-naphthalen-1-ylbutanoic acid?
The InChIKey is GDDQCGDFHZPOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2/c1-15(2,10-14(16)17)13-9-5-7-11-6-3-4-8-12(11)13/h3-9H,10H2,1-2H3,(H,16,17).
What are the key properties of 3-methyl-3-naphthalen-1-ylbutanoic acid?
3-methyl-3-naphthalen-1-ylbutanoic acid has a molecular weight of 228.29 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-naphthalen-1-ylbutanoic acid is sourced from PubChem (CID 79020311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).