(1S,2R,4S)-4-methyl-4-phenylcyclohexane-1,2-dicarboxylic acid

C15H18O4 — CID 46949150

IUPAC(1S,2R,4S)-4-methyl-4-phenylcyclohexane-1,2-dicarboxylic acid
SMILESC[C@]1(c2ccccc2)CC[C@H](C(=O)O)[C@H](C(=O)O)C1
InChIInChI=1S/C15H18O4/c1-15(10-5-3-2-4-6-10)8-7-11(13(16)17)12(9-15)14(18)19/h2-6,11-12H,7-9H2,1H3,(H,16,17)(H,18,19)/t11-,12+,15-/m0/s1
InChIKeyKCSPTEJMOZSQKU-ZOWXZIJZSA-N
MW262.31 g/mol
LogP2.53
Rot. Bonds3

About (1S,2R,4S)-4-methyl-4-phenylcyclohexane-1,2-dicarboxylic acid

(1S,2R,4S)-4-methyl-4-phenylcyclohexane-1,2-dicarboxylic acid (PubChem CID 46949150) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is (1S,2R,4S)-4-methyl-4-phenylcyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(1S,2R,4S)-4-methyl-4-phenylcyclohexane-1,2-dicarboxylic acid
PubChem CID46949150
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name(1S,2R,4S)-4-methyl-4-phenylcyclohexane-1,2-dicarboxylic acid
SMILESC[C@]1(c2ccccc2)CC[C@H](C(=O)O)[C@H](C(=O)O)C1
InChIInChI=1S/C15H18O4/c1-15(10-5-3-2-4-6-10)8-7-11(13(16)17)12(9-15)14(18)19/h2-6,11-12H,7-9H2,1H3,(H,16,17)(H,18,19)/t11-,12+,15-/m0/s1
InChIKeyKCSPTEJMOZSQKU-ZOWXZIJZSA-N
XLogP2.53
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-4-methyl-4-phenylcyclohexane-1,2-dicarboxylic acid?
The IUPAC name of (1S,2R,4S)-4-methyl-4-phenylcyclohexane-1,2-dicarboxylic acid (CID 46949150) is (1S,2R,4S)-4-methyl-4-phenylcyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for (1S,2R,4S)-4-methyl-4-phenylcyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for (1S,2R,4S)-4-methyl-4-phenylcyclohexane-1,2-dicarboxylic acid is C[C@]1(c2ccccc2)CC[C@H](C(=O)O)[C@H](C(=O)O)C1.
What is the InChIKey of (1S,2R,4S)-4-methyl-4-phenylcyclohexane-1,2-dicarboxylic acid?
The InChIKey is KCSPTEJMOZSQKU-ZOWXZIJZSA-N. The full InChI is InChI=1S/C15H18O4/c1-15(10-5-3-2-4-6-10)8-7-11(13(16)17)12(9-15)14(18)19/h2-6,11-12H,7-9H2,1H3,(H,16,17)(H,18,19)/t11-,12+,15-/m0/s1.
What are the key properties of (1S,2R,4S)-4-methyl-4-phenylcyclohexane-1,2-dicarboxylic acid?
(1S,2R,4S)-4-methyl-4-phenylcyclohexane-1,2-dicarboxylic acid has a molecular weight of 262.31 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-4-methyl-4-phenylcyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 46949150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).