3-methyl-3-(2-methylnaphthalen-1-yl)butanoic acid

C16H18O2 — CID 81432278

IUPAC3-methyl-3-(2-methylnaphthalen-1-yl)butanoic acid
SMILESCc1ccc2ccccc2c1C(C)(C)CC(=O)O
InChIInChI=1S/C16H18O2/c1-11-8-9-12-6-4-5-7-13(12)15(11)16(2,3)10-14(17)18/h4-9H,10H2,1-3H3,(H,17,18)
InChIKeyWMPDEZGUDKYMFU-UHFFFAOYSA-N
MW242.32 g/mol
LogP3.90
Rot. Bonds3

About 3-methyl-3-(2-methylnaphthalen-1-yl)butanoic acid

3-methyl-3-(2-methylnaphthalen-1-yl)butanoic acid (PubChem CID 81432278) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is 3-methyl-3-(2-methylnaphthalen-1-yl)butanoic acid.

Molecular Properties

Compound Name3-methyl-3-(2-methylnaphthalen-1-yl)butanoic acid
PubChem CID81432278
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name3-methyl-3-(2-methylnaphthalen-1-yl)butanoic acid
SMILESCc1ccc2ccccc2c1C(C)(C)CC(=O)O
InChIInChI=1S/C16H18O2/c1-11-8-9-12-6-4-5-7-13(12)15(11)16(2,3)10-14(17)18/h4-9H,10H2,1-3H3,(H,17,18)
InChIKeyWMPDEZGUDKYMFU-UHFFFAOYSA-N
XLogP3.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(2-methylnaphthalen-1-yl)butanoic acid?
The IUPAC name of 3-methyl-3-(2-methylnaphthalen-1-yl)butanoic acid (CID 81432278) is 3-methyl-3-(2-methylnaphthalen-1-yl)butanoic acid.
What is the SMILES notation for 3-methyl-3-(2-methylnaphthalen-1-yl)butanoic acid?
The canonical SMILES for 3-methyl-3-(2-methylnaphthalen-1-yl)butanoic acid is Cc1ccc2ccccc2c1C(C)(C)CC(=O)O.
What is the InChIKey of 3-methyl-3-(2-methylnaphthalen-1-yl)butanoic acid?
The InChIKey is WMPDEZGUDKYMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2/c1-11-8-9-12-6-4-5-7-13(12)15(11)16(2,3)10-14(17)18/h4-9H,10H2,1-3H3,(H,17,18).
What are the key properties of 3-methyl-3-(2-methylnaphthalen-1-yl)butanoic acid?
3-methyl-3-(2-methylnaphthalen-1-yl)butanoic acid has a molecular weight of 242.32 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(2-methylnaphthalen-1-yl)butanoic acid is sourced from PubChem (CID 81432278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).