3,3-dimethyl-5-(2-methylnaphthalen-1-yl)pentanoic acid

C18H22O2 — CID 81431231

IUPAC3,3-dimethyl-5-(2-methylnaphthalen-1-yl)pentanoic acid
SMILESCc1ccc2ccccc2c1CCC(C)(C)CC(=O)O
InChIInChI=1S/C18H22O2/c1-13-8-9-14-6-4-5-7-16(14)15(13)10-11-18(2,3)12-17(19)20/h4-9H,10-12H2,1-3H3,(H,19,20)
InChIKeySSQVXLPVHUJQIK-UHFFFAOYSA-N
MW270.37 g/mol
LogP4.58
Rot. Bonds5

About 3,3-dimethyl-5-(2-methylnaphthalen-1-yl)pentanoic acid

3,3-dimethyl-5-(2-methylnaphthalen-1-yl)pentanoic acid (PubChem CID 81431231) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is 3,3-dimethyl-5-(2-methylnaphthalen-1-yl)pentanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-5-(2-methylnaphthalen-1-yl)pentanoic acid
PubChem CID81431231
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name3,3-dimethyl-5-(2-methylnaphthalen-1-yl)pentanoic acid
SMILESCc1ccc2ccccc2c1CCC(C)(C)CC(=O)O
InChIInChI=1S/C18H22O2/c1-13-8-9-14-6-4-5-7-16(14)15(13)10-11-18(2,3)12-17(19)20/h4-9H,10-12H2,1-3H3,(H,19,20)
InChIKeySSQVXLPVHUJQIK-UHFFFAOYSA-N
XLogP4.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-(2-methylnaphthalen-1-yl)pentanoic acid?
The IUPAC name of 3,3-dimethyl-5-(2-methylnaphthalen-1-yl)pentanoic acid (CID 81431231) is 3,3-dimethyl-5-(2-methylnaphthalen-1-yl)pentanoic acid.
What is the SMILES notation for 3,3-dimethyl-5-(2-methylnaphthalen-1-yl)pentanoic acid?
The canonical SMILES for 3,3-dimethyl-5-(2-methylnaphthalen-1-yl)pentanoic acid is Cc1ccc2ccccc2c1CCC(C)(C)CC(=O)O.
What is the InChIKey of 3,3-dimethyl-5-(2-methylnaphthalen-1-yl)pentanoic acid?
The InChIKey is SSQVXLPVHUJQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2/c1-13-8-9-14-6-4-5-7-16(14)15(13)10-11-18(2,3)12-17(19)20/h4-9H,10-12H2,1-3H3,(H,19,20).
What are the key properties of 3,3-dimethyl-5-(2-methylnaphthalen-1-yl)pentanoic acid?
3,3-dimethyl-5-(2-methylnaphthalen-1-yl)pentanoic acid has a molecular weight of 270.37 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-(2-methylnaphthalen-1-yl)pentanoic acid is sourced from PubChem (CID 81431231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).