3-hydroxy-3-naphthalen-1-yl-2-propan-2-ylbutanoic acid

C17H20O3 — CID 62399048

IUPAC3-hydroxy-3-naphthalen-1-yl-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C(=O)O)C(C)(O)c1cccc2ccccc12
InChIInChI=1S/C17H20O3/c1-11(2)15(16(18)19)17(3,20)14-10-6-8-12-7-4-5-9-13(12)14/h4-11,15,20H,1-3H3,(H,18,19)
InChIKeyPWQQMGQVDRQXKX-UHFFFAOYSA-N
MW272.34 g/mol
LogP3.40
Rot. Bonds4

About 3-hydroxy-3-naphthalen-1-yl-2-propan-2-ylbutanoic acid

3-hydroxy-3-naphthalen-1-yl-2-propan-2-ylbutanoic acid (PubChem CID 62399048) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is 3-hydroxy-3-naphthalen-1-yl-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-naphthalen-1-yl-2-propan-2-ylbutanoic acid
PubChem CID62399048
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name3-hydroxy-3-naphthalen-1-yl-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C(=O)O)C(C)(O)c1cccc2ccccc12
InChIInChI=1S/C17H20O3/c1-11(2)15(16(18)19)17(3,20)14-10-6-8-12-7-4-5-9-13(12)14/h4-11,15,20H,1-3H3,(H,18,19)
InChIKeyPWQQMGQVDRQXKX-UHFFFAOYSA-N
XLogP3.40
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-naphthalen-1-yl-2-propan-2-ylbutanoic acid?
The IUPAC name of 3-hydroxy-3-naphthalen-1-yl-2-propan-2-ylbutanoic acid (CID 62399048) is 3-hydroxy-3-naphthalen-1-yl-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 3-hydroxy-3-naphthalen-1-yl-2-propan-2-ylbutanoic acid?
The canonical SMILES for 3-hydroxy-3-naphthalen-1-yl-2-propan-2-ylbutanoic acid is CC(C)C(C(=O)O)C(C)(O)c1cccc2ccccc12.
What is the InChIKey of 3-hydroxy-3-naphthalen-1-yl-2-propan-2-ylbutanoic acid?
The InChIKey is PWQQMGQVDRQXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3/c1-11(2)15(16(18)19)17(3,20)14-10-6-8-12-7-4-5-9-13(12)14/h4-11,15,20H,1-3H3,(H,18,19).
What are the key properties of 3-hydroxy-3-naphthalen-1-yl-2-propan-2-ylbutanoic acid?
3-hydroxy-3-naphthalen-1-yl-2-propan-2-ylbutanoic acid has a molecular weight of 272.34 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-naphthalen-1-yl-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 62399048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).