(1R,2S,4S)-4-hydroxy-2-(4-methylbenzoyl)cyclohexane-1-carboxylic acid

C15H18O4 — CID 15529514

IUPAC(1R,2S,4S)-4-hydroxy-2-(4-methylbenzoyl)cyclohexane-1-carboxylic acid
SMILESCc1ccc(C(=O)[C@H]2C[C@@H](O)CC[C@H]2C(=O)O)cc1
InChIInChI=1S/C15H18O4/c1-9-2-4-10(5-3-9)14(17)13-8-11(16)6-7-12(13)15(18)19/h2-5,11-13,16H,6-8H2,1H3,(H,18,19)/t11-,12+,13-/m0/s1
InChIKeyWJIZVTKMGRMHEB-XQQFMLRXSA-N
MW262.31 g/mol
LogP2.04
Rot. Bonds3

About (1R,2S,4S)-4-hydroxy-2-(4-methylbenzoyl)cyclohexane-1-carboxylic acid

(1R,2S,4S)-4-hydroxy-2-(4-methylbenzoyl)cyclohexane-1-carboxylic acid (PubChem CID 15529514) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is (1R,2S,4S)-4-hydroxy-2-(4-methylbenzoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,4S)-4-hydroxy-2-(4-methylbenzoyl)cyclohexane-1-carboxylic acid
PubChem CID15529514
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name(1R,2S,4S)-4-hydroxy-2-(4-methylbenzoyl)cyclohexane-1-carboxylic acid
SMILESCc1ccc(C(=O)[C@H]2C[C@@H](O)CC[C@H]2C(=O)O)cc1
InChIInChI=1S/C15H18O4/c1-9-2-4-10(5-3-9)14(17)13-8-11(16)6-7-12(13)15(18)19/h2-5,11-13,16H,6-8H2,1H3,(H,18,19)/t11-,12+,13-/m0/s1
InChIKeyWJIZVTKMGRMHEB-XQQFMLRXSA-N
XLogP2.04
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-4-hydroxy-2-(4-methylbenzoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of (1R,2S,4S)-4-hydroxy-2-(4-methylbenzoyl)cyclohexane-1-carboxylic acid (CID 15529514) is (1R,2S,4S)-4-hydroxy-2-(4-methylbenzoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R,2S,4S)-4-hydroxy-2-(4-methylbenzoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for (1R,2S,4S)-4-hydroxy-2-(4-methylbenzoyl)cyclohexane-1-carboxylic acid is Cc1ccc(C(=O)[C@H]2C[C@@H](O)CC[C@H]2C(=O)O)cc1.
What is the InChIKey of (1R,2S,4S)-4-hydroxy-2-(4-methylbenzoyl)cyclohexane-1-carboxylic acid?
The InChIKey is WJIZVTKMGRMHEB-XQQFMLRXSA-N. The full InChI is InChI=1S/C15H18O4/c1-9-2-4-10(5-3-9)14(17)13-8-11(16)6-7-12(13)15(18)19/h2-5,11-13,16H,6-8H2,1H3,(H,18,19)/t11-,12+,13-/m0/s1.
What are the key properties of (1R,2S,4S)-4-hydroxy-2-(4-methylbenzoyl)cyclohexane-1-carboxylic acid?
(1R,2S,4S)-4-hydroxy-2-(4-methylbenzoyl)cyclohexane-1-carboxylic acid has a molecular weight of 262.31 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-4-hydroxy-2-(4-methylbenzoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 15529514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).