trans-ethyl (1R,2R)-2-acetyloxycyclohexane-1-carboxylate

C11H18O4 — CID 101255181

IUPACtrans-ethyl (1R,2R)-2-acetyloxycyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCCC[C@H]1OC(C)=O
InChIInChI=1S/C11H18O4/c1-3-14-11(13)9-6-4-5-7-10(9)15-8(2)12/h9-10H,3-7H2,1-2H3/t9-,10-/m1/s1
InChIKeyPYLBSPZYUIOZAP-NXEZZACHSA-N
MW214.26 g/mol
LogP1.67
Rot. Bonds3

About trans-ethyl (1R,2R)-2-acetyloxycyclohexane-1-carboxylate

trans-ethyl (1R,2R)-2-acetyloxycyclohexane-1-carboxylate (PubChem CID 101255181) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is trans-ethyl (1R,2R)-2-acetyloxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2R)-2-acetyloxycyclohexane-1-carboxylate
PubChem CID101255181
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nametrans-ethyl (1R,2R)-2-acetyloxycyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCCC[C@H]1OC(C)=O
InChIInChI=1S/C11H18O4/c1-3-14-11(13)9-6-4-5-7-10(9)15-8(2)12/h9-10H,3-7H2,1-2H3/t9-,10-/m1/s1
InChIKeyPYLBSPZYUIOZAP-NXEZZACHSA-N
XLogP1.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cis-ethyl (1R,2S)-2-methoxycyclohexane-1-carboxylate
CID 57224472
trans-ethyl (1R,2R)-2-acetyloxycyclopropane-1-carboxylate
CID 11423844
[(1S,2S)-2-ethoxycarbonylcyclohexyl]azanium
CID 6946484
ethyl 2-iodocyclohexane-1-carboxylate
CID 153229288
trans-ethyl (1R,2R)-2-hydroxycyclohexane-1-carboxylate
CID 1268212
trans-ethyl (1S,2S)-2-methylcyclohexane-1-carboxylate
CID 28766550
ethyl 4-acetyloxy-1-propanoylpiperidine-3-carboxylate
CID 57172970
cis-(1R,2S)-2-ethoxycarbonylcyclohexane-1-carboxylate
CID 71423369
cis-ethyl (1R,2R)-2-ethylcyclopentane-1-carboxylate
CID 101471525
ethyl 2-(hydroxymethyl)cyclohexane-1-carboxylate
CID 69116253
ethyl (2R)-5-acetyloxy-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 131734831
ethyl (2S)-2-hydroxycyclopentane-1-carboxylate
CID 130360742

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2R)-2-acetyloxycyclohexane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2R)-2-acetyloxycyclohexane-1-carboxylate (CID 101255181) is trans-ethyl (1R,2R)-2-acetyloxycyclohexane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,2R)-2-acetyloxycyclohexane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2R)-2-acetyloxycyclohexane-1-carboxylate is CCOC(=O)[C@@H]1CCCC[C@H]1OC(C)=O.
What is the InChIKey of trans-ethyl (1R,2R)-2-acetyloxycyclohexane-1-carboxylate?
The InChIKey is PYLBSPZYUIOZAP-NXEZZACHSA-N. The full InChI is InChI=1S/C11H18O4/c1-3-14-11(13)9-6-4-5-7-10(9)15-8(2)12/h9-10H,3-7H2,1-2H3/t9-,10-/m1/s1.
What are the key properties of trans-ethyl (1R,2R)-2-acetyloxycyclohexane-1-carboxylate?
trans-ethyl (1R,2R)-2-acetyloxycyclohexane-1-carboxylate has a molecular weight of 214.26 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,2R)-2-acetyloxycyclohexane-1-carboxylate is sourced from PubChem (CID 101255181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).