[(1S,5S)-3,3,5-trimethylcyclohexyl] (2S)-2-hydroxypropanoate

C12H22O3 — CID 76962172

IUPAC[(1S,5S)-3,3,5-trimethylcyclohexyl] (2S)-2-hydroxypropanoate
SMILESC[C@@H]1C[C@H](OC(=O)[C@H](C)O)CC(C)(C)C1
InChIInChI=1S/C12H22O3/c1-8-5-10(7-12(3,4)6-8)15-11(14)9(2)13/h8-10,13H,5-7H2,1-4H3/t8-,9+,10+/m1/s1
InChIKeySRJOJNGMYPRTOL-UTLUCORTSA-N
MW214.30 g/mol
LogP2.13
Rot. Bonds2

About [(1S,5S)-3,3,5-trimethylcyclohexyl] (2S)-2-hydroxypropanoate

[(1S,5S)-3,3,5-trimethylcyclohexyl] (2S)-2-hydroxypropanoate (PubChem CID 76962172) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is [(1S,5S)-3,3,5-trimethylcyclohexyl] (2S)-2-hydroxypropanoate.

Molecular Properties

Compound Name[(1S,5S)-3,3,5-trimethylcyclohexyl] (2S)-2-hydroxypropanoate
PubChem CID76962172
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name[(1S,5S)-3,3,5-trimethylcyclohexyl] (2S)-2-hydroxypropanoate
SMILESC[C@@H]1C[C@H](OC(=O)[C@H](C)O)CC(C)(C)C1
InChIInChI=1S/C12H22O3/c1-8-5-10(7-12(3,4)6-8)15-11(14)9(2)13/h8-10,13H,5-7H2,1-4H3/t8-,9+,10+/m1/s1
InChIKeySRJOJNGMYPRTOL-UTLUCORTSA-N
XLogP2.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-3,3,5-trimethylcyclohexyl] (2S)-2-hydroxypropanoate?
The IUPAC name of [(1S,5S)-3,3,5-trimethylcyclohexyl] (2S)-2-hydroxypropanoate (CID 76962172) is [(1S,5S)-3,3,5-trimethylcyclohexyl] (2S)-2-hydroxypropanoate.
What is the SMILES notation for [(1S,5S)-3,3,5-trimethylcyclohexyl] (2S)-2-hydroxypropanoate?
The canonical SMILES for [(1S,5S)-3,3,5-trimethylcyclohexyl] (2S)-2-hydroxypropanoate is C[C@@H]1C[C@H](OC(=O)[C@H](C)O)CC(C)(C)C1.
What is the InChIKey of [(1S,5S)-3,3,5-trimethylcyclohexyl] (2S)-2-hydroxypropanoate?
The InChIKey is SRJOJNGMYPRTOL-UTLUCORTSA-N. The full InChI is InChI=1S/C12H22O3/c1-8-5-10(7-12(3,4)6-8)15-11(14)9(2)13/h8-10,13H,5-7H2,1-4H3/t8-,9+,10+/m1/s1.
What are the key properties of [(1S,5S)-3,3,5-trimethylcyclohexyl] (2S)-2-hydroxypropanoate?
[(1S,5S)-3,3,5-trimethylcyclohexyl] (2S)-2-hydroxypropanoate has a molecular weight of 214.30 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-3,3,5-trimethylcyclohexyl] (2S)-2-hydroxypropanoate is sourced from PubChem (CID 76962172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).