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

C12H22O3 — CID 39870900

IUPAC[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxyacetate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)CO
InChIInChI=1S/C12H22O3/c1-8(2)10-5-4-9(3)6-11(10)15-12(14)7-13/h8-11,13H,4-7H2,1-3H3/t9-,10+,11+/m1/s1
InChIKeyFMATXKUIGQODAH-VWYCJHECSA-N
MW214.30 g/mol
LogP1.98
Rot. Bonds3

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

[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxyacetate (PubChem CID 39870900) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxyacetate.

Molecular Properties

Compound Name[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxyacetate
PubChem CID39870900
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxyacetate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)CO
InChIInChI=1S/C12H22O3/c1-8(2)10-5-4-9(3)6-11(10)15-12(14)7-13/h8-11,13H,4-7H2,1-3H3/t9-,10+,11+/m1/s1
InChIKeyFMATXKUIGQODAH-VWYCJHECSA-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

Analyze [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxyacetate with MolForge

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Related Compounds

1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
1-O-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 124925356
[(5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromoacetate
CID 172731984
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-hydroxybutanoate
CID 134294532
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-aminoacetate;hydrochloride
CID 67305263
[(1S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxyacetate
CID 175905801
(5-methyl-2-propan-2-ylcyclohexyl) 3-(5-methyl-2-propan-2-ylcyclohexyl)butanoate
CID 23619357
trimethyl-[2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium
CID 45048327
(5-methyl-2-propan-2-ylcyclohexyl) 5-hydroxyhexanoate
CID 155667718
ethane-1,2-diol;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] hydrogen carbonate
CID 174452355
trimethyl-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium;hydrochloride
CID 11403605

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxyacetate?
The IUPAC name of [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxyacetate (CID 39870900) is [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxyacetate.
What is the SMILES notation for [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxyacetate?
The canonical SMILES for [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxyacetate is CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)CO.
What is the InChIKey of [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxyacetate?
The InChIKey is FMATXKUIGQODAH-VWYCJHECSA-N. The full InChI is InChI=1S/C12H22O3/c1-8(2)10-5-4-9(3)6-11(10)15-12(14)7-13/h8-11,13H,4-7H2,1-3H3/t9-,10+,11+/m1/s1.
What are the key properties of [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxyacetate?
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxyacetate 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 [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxyacetate is sourced from PubChem (CID 39870900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).