[(1R,2R)-1,2-dicyclohexyl-2-hydroxyethyl] 4,4-dimethylcyclohexane-1-carboxylate

C23H40O3 — CID 138641180

IUPAC[(1R,2R)-1,2-dicyclohexyl-2-hydroxyethyl] 4,4-dimethylcyclohexane-1-carboxylate
SMILESCC1(C)CCC(C(=O)O[C@H](C2CCCCC2)[C@H](O)C2CCCCC2)CC1
InChIInChI=1S/C23H40O3/c1-23(2)15-13-19(14-16-23)22(25)26-21(18-11-7-4-8-12-18)20(24)17-9-5-3-6-10-17/h17-21,24H,3-16H2,1-2H3/t20-,21-/m1/s1
InChIKeyIXRSXYIFBPBPHE-NHCUHLMSSA-N
MW364.57 g/mol
LogP5.64
Rot. Bonds5

About [(1R,2R)-1,2-dicyclohexyl-2-hydroxyethyl] 4,4-dimethylcyclohexane-1-carboxylate

[(1R,2R)-1,2-dicyclohexyl-2-hydroxyethyl] 4,4-dimethylcyclohexane-1-carboxylate (PubChem CID 138641180) has the molecular formula C23H40O3 and a molecular weight of 364.57 g/mol. Its IUPAC name is [(1R,2R)-1,2-dicyclohexyl-2-hydroxyethyl] 4,4-dimethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[(1R,2R)-1,2-dicyclohexyl-2-hydroxyethyl] 4,4-dimethylcyclohexane-1-carboxylate
PubChem CID138641180
Molecular FormulaC23H40O3
Molecular Weight364.57 g/mol
Exact Mass364.30
IUPAC Name[(1R,2R)-1,2-dicyclohexyl-2-hydroxyethyl] 4,4-dimethylcyclohexane-1-carboxylate
SMILESCC1(C)CCC(C(=O)O[C@H](C2CCCCC2)[C@H](O)C2CCCCC2)CC1
InChIInChI=1S/C23H40O3/c1-23(2)15-13-19(14-16-23)22(25)26-21(18-11-7-4-8-12-18)20(24)17-9-5-3-6-10-17/h17-21,24H,3-16H2,1-2H3/t20-,21-/m1/s1
InChIKeyIXRSXYIFBPBPHE-NHCUHLMSSA-N
XLogP5.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.57
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-1,2-dicyclohexyl-2-hydroxyethyl] 4,4-dimethylcyclohexane-1-carboxylate?
The IUPAC name of [(1R,2R)-1,2-dicyclohexyl-2-hydroxyethyl] 4,4-dimethylcyclohexane-1-carboxylate (CID 138641180) is [(1R,2R)-1,2-dicyclohexyl-2-hydroxyethyl] 4,4-dimethylcyclohexane-1-carboxylate.
What is the SMILES notation for [(1R,2R)-1,2-dicyclohexyl-2-hydroxyethyl] 4,4-dimethylcyclohexane-1-carboxylate?
The canonical SMILES for [(1R,2R)-1,2-dicyclohexyl-2-hydroxyethyl] 4,4-dimethylcyclohexane-1-carboxylate is CC1(C)CCC(C(=O)O[C@H](C2CCCCC2)[C@H](O)C2CCCCC2)CC1.
What is the InChIKey of [(1R,2R)-1,2-dicyclohexyl-2-hydroxyethyl] 4,4-dimethylcyclohexane-1-carboxylate?
The InChIKey is IXRSXYIFBPBPHE-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H40O3/c1-23(2)15-13-19(14-16-23)22(25)26-21(18-11-7-4-8-12-18)20(24)17-9-5-3-6-10-17/h17-21,24H,3-16H2,1-2H3/t20-,21-/m1/s1.
What are the key properties of [(1R,2R)-1,2-dicyclohexyl-2-hydroxyethyl] 4,4-dimethylcyclohexane-1-carboxylate?
[(1R,2R)-1,2-dicyclohexyl-2-hydroxyethyl] 4,4-dimethylcyclohexane-1-carboxylate has a molecular weight of 364.57 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-1,2-dicyclohexyl-2-hydroxyethyl] 4,4-dimethylcyclohexane-1-carboxylate is sourced from PubChem (CID 138641180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).