[(2S)-2-[(1R,2S,4S)-2-hydroxy-4-methylcyclohexyl]propyl] acetate

C12H22O3 — CID 11424439

IUPAC[(2S)-2-[(1R,2S,4S)-2-hydroxy-4-methylcyclohexyl]propyl] acetate
SMILESCC(=O)OC[C@@H](C)[C@H]1CC[C@H](C)C[C@@H]1O
InChIInChI=1S/C12H22O3/c1-8-4-5-11(12(14)6-8)9(2)7-15-10(3)13/h8-9,11-12,14H,4-7H2,1-3H3/t8-,9+,11+,12-/m0/s1
InChIKeyAXWWKLJGEVNORD-SPFNVWMYSA-N
MW214.30 g/mol
LogP1.98
Rot. Bonds3

About [(2S)-2-[(1R,2S,4S)-2-hydroxy-4-methylcyclohexyl]propyl] acetate

[(2S)-2-[(1R,2S,4S)-2-hydroxy-4-methylcyclohexyl]propyl] acetate (PubChem CID 11424439) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is [(2S)-2-[(1R,2S,4S)-2-hydroxy-4-methylcyclohexyl]propyl] acetate.

Molecular Properties

Compound Name[(2S)-2-[(1R,2S,4S)-2-hydroxy-4-methylcyclohexyl]propyl] acetate
PubChem CID11424439
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name[(2S)-2-[(1R,2S,4S)-2-hydroxy-4-methylcyclohexyl]propyl] acetate
SMILESCC(=O)OC[C@@H](C)[C@H]1CC[C@H](C)C[C@@H]1O
InChIInChI=1S/C12H22O3/c1-8-4-5-11(12(14)6-8)9(2)7-15-10(3)13/h8-9,11-12,14H,4-7H2,1-3H3/t8-,9+,11+,12-/m0/s1
InChIKeyAXWWKLJGEVNORD-SPFNVWMYSA-N
XLogP1.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1R,2S,4S)-2-hydroxy-4-methylcyclohexyl]propyl] acetate?
The IUPAC name of [(2S)-2-[(1R,2S,4S)-2-hydroxy-4-methylcyclohexyl]propyl] acetate (CID 11424439) is [(2S)-2-[(1R,2S,4S)-2-hydroxy-4-methylcyclohexyl]propyl] acetate.
What is the SMILES notation for [(2S)-2-[(1R,2S,4S)-2-hydroxy-4-methylcyclohexyl]propyl] acetate?
The canonical SMILES for [(2S)-2-[(1R,2S,4S)-2-hydroxy-4-methylcyclohexyl]propyl] acetate is CC(=O)OC[C@@H](C)[C@H]1CC[C@H](C)C[C@@H]1O.
What is the InChIKey of [(2S)-2-[(1R,2S,4S)-2-hydroxy-4-methylcyclohexyl]propyl] acetate?
The InChIKey is AXWWKLJGEVNORD-SPFNVWMYSA-N. The full InChI is InChI=1S/C12H22O3/c1-8-4-5-11(12(14)6-8)9(2)7-15-10(3)13/h8-9,11-12,14H,4-7H2,1-3H3/t8-,9+,11+,12-/m0/s1.
What are the key properties of [(2S)-2-[(1R,2S,4S)-2-hydroxy-4-methylcyclohexyl]propyl] acetate?
[(2S)-2-[(1R,2S,4S)-2-hydroxy-4-methylcyclohexyl]propyl] acetate has a molecular weight of 214.30 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(1R,2S,4S)-2-hydroxy-4-methylcyclohexyl]propyl] acetate is sourced from PubChem (CID 11424439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).