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

C13H24O3 — CID 175905801

IUPAC[(1S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxyacetate
SMILESCOCC(=O)O[C@H]1C[C@H](C)CCC1C(C)C
InChIInChI=1S/C13H24O3/c1-9(2)11-6-5-10(3)7-12(11)16-13(14)8-15-4/h9-12H,5-8H2,1-4H3/t10-,11?,12+/m1/s1
InChIKeyYUSYUWOMPYRVGF-LWALXPGCSA-N
MW228.33 g/mol
LogP2.64
Rot. Bonds4

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

[(1S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxyacetate (PubChem CID 175905801) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is [(1S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxyacetate.

Molecular Properties

Compound Name[(1S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxyacetate
PubChem CID175905801
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name[(1S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxyacetate
SMILESCOCC(=O)O[C@H]1C[C@H](C)CCC1C(C)C
InChIInChI=1S/C13H24O3/c1-9(2)11-6-5-10(3)7-12(11)16-13(14)8-15-4/h9-12H,5-8H2,1-4H3/t10-,11?,12+/m1/s1
InChIKeyYUSYUWOMPYRVGF-LWALXPGCSA-N
XLogP2.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxyacetate
CID 39870900
bis[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (2R)-2-hydroxybutanedioate
CID 139246700
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-aminoacetate;hydrochloride
CID 67305263
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-hydroxybutanoate
CID 134294532
(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
[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-methylbut-2-enoate
CID 7675195
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,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxyacetate?
The IUPAC name of [(1S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxyacetate (CID 175905801) is [(1S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxyacetate.
What is the SMILES notation for [(1S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxyacetate?
The canonical SMILES for [(1S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxyacetate is COCC(=O)O[C@H]1C[C@H](C)CCC1C(C)C.
What is the InChIKey of [(1S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxyacetate?
The InChIKey is YUSYUWOMPYRVGF-LWALXPGCSA-N. The full InChI is InChI=1S/C13H24O3/c1-9(2)11-6-5-10(3)7-12(11)16-13(14)8-15-4/h9-12H,5-8H2,1-4H3/t10-,11?,12+/m1/s1.
What are the key properties of [(1S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxyacetate?
[(1S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxyacetate has a molecular weight of 228.33 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxyacetate is sourced from PubChem (CID 175905801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).