[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxybutanoate

C14H26O3 — CID 10220444

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxybutanoate
SMILESCC(O)CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C14H26O3/c1-9(2)12-6-5-10(3)7-13(12)17-14(16)8-11(4)15/h9-13,15H,5-8H2,1-4H3/t10-,11?,12+,13-/m1/s1
InChIKeyXSJPRWBZLUYOOI-IBSWDFHHSA-N
MW242.36 g/mol
LogP2.76
Rot. Bonds4

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxybutanoate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxybutanoate (PubChem CID 10220444) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxybutanoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxybutanoate
PubChem CID10220444
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxybutanoate
SMILESCC(O)CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C14H26O3/c1-9(2)12-6-5-10(3)7-13(12)17-14(16)8-11(4)15/h9-13,15H,5-8H2,1-4H3/t10-,11?,12+,13-/m1/s1
InChIKeyXSJPRWBZLUYOOI-IBSWDFHHSA-N
XLogP2.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxybutanoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxybutanoate (CID 10220444) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxybutanoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxybutanoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxybutanoate is CC(O)CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxybutanoate?
The InChIKey is XSJPRWBZLUYOOI-IBSWDFHHSA-N. The full InChI is InChI=1S/C14H26O3/c1-9(2)12-6-5-10(3)7-13(12)17-14(16)8-11(4)15/h9-13,15H,5-8H2,1-4H3/t10-,11?,12+,13-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxybutanoate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxybutanoate has a molecular weight of 242.36 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxybutanoate is sourced from PubChem (CID 10220444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).