5-[(4-chlorophenyl)methyl]-1-hydroxy-2,2,4-trimethylcyclopentane-1-carboxylic acid

C16H21ClO3 — CID 67737445

IUPAC5-[(4-chlorophenyl)methyl]-1-hydroxy-2,2,4-trimethylcyclopentane-1-carboxylic acid
SMILESCC1CC(C)(C)C(O)(C(=O)O)C1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H21ClO3/c1-10-9-15(2,3)16(20,14(18)19)13(10)8-11-4-6-12(17)7-5-11/h4-7,10,13,20H,8-9H2,1-3H3,(H,18,19)
InChIKeyGXVDZOOICYYULD-UHFFFAOYSA-N
MW296.79 g/mol
LogP3.38
Rot. Bonds3

About 5-[(4-chlorophenyl)methyl]-1-hydroxy-2,2,4-trimethylcyclopentane-1-carboxylic acid

5-[(4-chlorophenyl)methyl]-1-hydroxy-2,2,4-trimethylcyclopentane-1-carboxylic acid (PubChem CID 67737445) has the molecular formula C16H21ClO3 and a molecular weight of 296.79 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-1-hydroxy-2,2,4-trimethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-1-hydroxy-2,2,4-trimethylcyclopentane-1-carboxylic acid
PubChem CID67737445
Molecular FormulaC16H21ClO3
Molecular Weight296.79 g/mol
Exact Mass296.12
IUPAC Name5-[(4-chlorophenyl)methyl]-1-hydroxy-2,2,4-trimethylcyclopentane-1-carboxylic acid
SMILESCC1CC(C)(C)C(O)(C(=O)O)C1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H21ClO3/c1-10-9-15(2,3)16(20,14(18)19)13(10)8-11-4-6-12(17)7-5-11/h4-7,10,13,20H,8-9H2,1-3H3,(H,18,19)
InChIKeyGXVDZOOICYYULD-UHFFFAOYSA-N
XLogP3.38
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.79
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-1-hydroxy-2,2,4-trimethylcyclopentane-1-carboxylic acid?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-1-hydroxy-2,2,4-trimethylcyclopentane-1-carboxylic acid (CID 67737445) is 5-[(4-chlorophenyl)methyl]-1-hydroxy-2,2,4-trimethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-1-hydroxy-2,2,4-trimethylcyclopentane-1-carboxylic acid?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-1-hydroxy-2,2,4-trimethylcyclopentane-1-carboxylic acid is CC1CC(C)(C)C(O)(C(=O)O)C1Cc1ccc(Cl)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-1-hydroxy-2,2,4-trimethylcyclopentane-1-carboxylic acid?
The InChIKey is GXVDZOOICYYULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO3/c1-10-9-15(2,3)16(20,14(18)19)13(10)8-11-4-6-12(17)7-5-11/h4-7,10,13,20H,8-9H2,1-3H3,(H,18,19).
What are the key properties of 5-[(4-chlorophenyl)methyl]-1-hydroxy-2,2,4-trimethylcyclopentane-1-carboxylic acid?
5-[(4-chlorophenyl)methyl]-1-hydroxy-2,2,4-trimethylcyclopentane-1-carboxylic acid has a molecular weight of 296.79 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-1-hydroxy-2,2,4-trimethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 67737445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).