cis-(1S,3R)-3-[(4-hydroxyphenyl)methyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid

C16H22O3 — CID 125114166

IUPACcis-(1S,3R)-3-[(4-hydroxyphenyl)methyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCC1(C)[C@@H](Cc2ccc(O)cc2)CC[C@]1(C)C(=O)O
InChIInChI=1S/C16H22O3/c1-15(2)12(8-9-16(15,3)14(18)19)10-11-4-6-13(17)7-5-11/h4-7,12,17H,8-10H2,1-3H3,(H,18,19)/t12-,16-/m1/s1
InChIKeyLVLKLWJCEXEUTD-MLGOLLRUSA-N
MW262.35 g/mol
LogP3.46
Rot. Bonds3

About cis-(1S,3R)-3-[(4-hydroxyphenyl)methyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid

cis-(1S,3R)-3-[(4-hydroxyphenyl)methyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (PubChem CID 125114166) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is cis-(1S,3R)-3-[(4-hydroxyphenyl)methyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[(4-hydroxyphenyl)methyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
PubChem CID125114166
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Namecis-(1S,3R)-3-[(4-hydroxyphenyl)methyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCC1(C)[C@@H](Cc2ccc(O)cc2)CC[C@]1(C)C(=O)O
InChIInChI=1S/C16H22O3/c1-15(2)12(8-9-16(15,3)14(18)19)10-11-4-6-13(17)7-5-11/h4-7,12,17H,8-10H2,1-3H3,(H,18,19)/t12-,16-/m1/s1
InChIKeyLVLKLWJCEXEUTD-MLGOLLRUSA-N
XLogP3.46
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[(4-hydroxyphenyl)methyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[(4-hydroxyphenyl)methyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (CID 125114166) is cis-(1S,3R)-3-[(4-hydroxyphenyl)methyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[(4-hydroxyphenyl)methyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[(4-hydroxyphenyl)methyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid is CC1(C)[C@@H](Cc2ccc(O)cc2)CC[C@]1(C)C(=O)O.
What is the InChIKey of cis-(1S,3R)-3-[(4-hydroxyphenyl)methyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The InChIKey is LVLKLWJCEXEUTD-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H22O3/c1-15(2)12(8-9-16(15,3)14(18)19)10-11-4-6-13(17)7-5-11/h4-7,12,17H,8-10H2,1-3H3,(H,18,19)/t12-,16-/m1/s1.
What are the key properties of cis-(1S,3R)-3-[(4-hydroxyphenyl)methyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-[(4-hydroxyphenyl)methyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid has a molecular weight of 262.35 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[(4-hydroxyphenyl)methyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 125114166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).