methyl (2S)-2-acetyloxy-2-(cyclohexylmethoxy)acetate

C12H20O5 — CID 101037730

IUPACmethyl (2S)-2-acetyloxy-2-(cyclohexylmethoxy)acetate
SMILESCOC(=O)[C@@H](OCC1CCCCC1)OC(C)=O
InChIInChI=1S/C12H20O5/c1-9(13)17-12(11(14)15-2)16-8-10-6-4-3-5-7-10/h10,12H,3-8H2,1-2H3/t12-/m0/s1
InChIKeyQYNMFQMNIJSRPB-LBPRGKRZSA-N
MW244.29 g/mol
LogP1.65
Rot. Bonds5

About methyl (2S)-2-acetyloxy-2-(cyclohexylmethoxy)acetate

methyl (2S)-2-acetyloxy-2-(cyclohexylmethoxy)acetate (PubChem CID 101037730) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is methyl (2S)-2-acetyloxy-2-(cyclohexylmethoxy)acetate.

Molecular Properties

Compound Namemethyl (2S)-2-acetyloxy-2-(cyclohexylmethoxy)acetate
PubChem CID101037730
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Namemethyl (2S)-2-acetyloxy-2-(cyclohexylmethoxy)acetate
SMILESCOC(=O)[C@@H](OCC1CCCCC1)OC(C)=O
InChIInChI=1S/C12H20O5/c1-9(13)17-12(11(14)15-2)16-8-10-6-4-3-5-7-10/h10,12H,3-8H2,1-2H3/t12-/m0/s1
InChIKeyQYNMFQMNIJSRPB-LBPRGKRZSA-N
XLogP1.65
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-(cycloheptylmethoxy)-4-methylpentanoate
CID 114282489
methyl (2S)-2-acetyloxy-2-cyclohexylacetate
CID 101044598
1-O-(cyclopentylmethyl) 3-O-methyl 2-methylpropanedioate
CID 174748990
dimethyl 2-(cyclohexylmethyl)propanedioate
CID 22460415
[(2S)-1-cyclododecylpropan-2-yl] acetate
CID 7452366
2-(cyclopentylmethoxy)propanehydrazide
CID 66321450
N-[1,3-bis(cyclohexylmethoxy)butan-2-yl]acetamide
CID 164604144
methyl 2-acetyloxy-2-[(Z)-1-cyclohexyl-4-trimethylsilylbut-3-enoxy]acetate
CID 10689646
1-methoxypropoxymethylcyclohexane
CID 20748230
cycloheptylmethyl N-methylcarbamate
CID 57322822
2-(cyclopentylmethoxy)propanoic acid
CID 66322360
ethyl 3-(cyclohexylmethoxy)butanoate
CID 115003091

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetyloxy-2-(cyclohexylmethoxy)acetate?
The IUPAC name of methyl (2S)-2-acetyloxy-2-(cyclohexylmethoxy)acetate (CID 101037730) is methyl (2S)-2-acetyloxy-2-(cyclohexylmethoxy)acetate.
What is the SMILES notation for methyl (2S)-2-acetyloxy-2-(cyclohexylmethoxy)acetate?
The canonical SMILES for methyl (2S)-2-acetyloxy-2-(cyclohexylmethoxy)acetate is COC(=O)[C@@H](OCC1CCCCC1)OC(C)=O.
What is the InChIKey of methyl (2S)-2-acetyloxy-2-(cyclohexylmethoxy)acetate?
The InChIKey is QYNMFQMNIJSRPB-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H20O5/c1-9(13)17-12(11(14)15-2)16-8-10-6-4-3-5-7-10/h10,12H,3-8H2,1-2H3/t12-/m0/s1.
What are the key properties of methyl (2S)-2-acetyloxy-2-(cyclohexylmethoxy)acetate?
methyl (2S)-2-acetyloxy-2-(cyclohexylmethoxy)acetate has a molecular weight of 244.29 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetyloxy-2-(cyclohexylmethoxy)acetate is sourced from PubChem (CID 101037730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).