trans-ethyl (1S,2S)-2-methylcyclohexane-1-carboxylate

C10H18O2 — CID 28766550

IUPACtrans-ethyl (1S,2S)-2-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1CCCC[C@@H]1C
InChIInChI=1S/C10H18O2/c1-3-12-10(11)9-7-5-4-6-8(9)2/h8-9H,3-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyHBJZBPQYTLKQBY-IUCAKERBSA-N
MW170.25 g/mol
LogP2.38
Rot. Bonds2

About trans-ethyl (1S,2S)-2-methylcyclohexane-1-carboxylate

trans-ethyl (1S,2S)-2-methylcyclohexane-1-carboxylate (PubChem CID 28766550) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2S)-2-methylcyclohexane-1-carboxylate
PubChem CID28766550
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Nametrans-ethyl (1S,2S)-2-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1CCCC[C@@H]1C
InChIInChI=1S/C10H18O2/c1-3-12-10(11)9-7-5-4-6-8(9)2/h8-9H,3-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyHBJZBPQYTLKQBY-IUCAKERBSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-methylcyclopentane-1-carboxylate
CID 10844634
ethane;(2-methylcyclohexanecarbonyl)oxymethyl 2-methylcyclohexane-1-carboxylate
CID 91131520
chloromethyl 2-methylcyclohexane-1-carboxylate
CID 141258978
trans-ethyl (1R,2R)-2-hydroxycyclohexane-1-carboxylate
CID 1268212
tris(ethane-1,2-diol);2-ethoxycarbonylcyclohexane-1-carboxylic acid
CID 67954498
[(1S,2S)-2-ethoxycarbonylcyclohexyl]azanium
CID 6946484
ethyl 2-iodocyclohexane-1-carboxylate
CID 153229288
cis-(1R,2S)-2-ethoxycarbonylcyclohexane-1-carboxylate
CID 71423369
trans-ethyl (1R,2S)-2-cyanocyclohexane-1-carboxylate
CID 71407745
ethyl 2-(hydroxymethyl)cyclohexane-1-carboxylate
CID 69116253
cis-ethyl (1R,2S)-2-methoxycyclohexane-1-carboxylate
CID 57224472
ethyl (2S)-2-hydroxycyclopentane-1-carboxylate
CID 130360742

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-methylcyclohexane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2S)-2-methylcyclohexane-1-carboxylate (CID 28766550) is trans-ethyl (1S,2S)-2-methylcyclohexane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2S)-2-methylcyclohexane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2S)-2-methylcyclohexane-1-carboxylate is CCOC(=O)[C@H]1CCCC[C@@H]1C.
What is the InChIKey of trans-ethyl (1S,2S)-2-methylcyclohexane-1-carboxylate?
The InChIKey is HBJZBPQYTLKQBY-IUCAKERBSA-N. The full InChI is InChI=1S/C10H18O2/c1-3-12-10(11)9-7-5-4-6-8(9)2/h8-9H,3-7H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of trans-ethyl (1S,2S)-2-methylcyclohexane-1-carboxylate?
trans-ethyl (1S,2S)-2-methylcyclohexane-1-carboxylate has a molecular weight of 170.25 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2S)-2-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 28766550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).