trans-ethyl (1S,2S)-2-ethyl-2-hydroxy-3,3-dimethylcyclopentane-1-carboxylate

C12H22O3 — CID 101191395

IUPACtrans-ethyl (1S,2S)-2-ethyl-2-hydroxy-3,3-dimethylcyclopentane-1-carboxylate
SMILESCC[C@@]1([C@H](CCC1(C)C)C(=O)OCC)O
InChIInChI=1S/C12H22O3/c1-5-12(14)9(10(13)15-6-2)7-8-11(12,3)4/h9,14H,5-8H2,1-4H3/t9-,12+/m1/s1
InChIKeyJYXNASJFMFFUKN-SKDRFNHKSA-N
MW214.30 g/mol
LogP2.80
Rot. Bonds4

About trans-ethyl (1S,2S)-2-ethyl-2-hydroxy-3,3-dimethylcyclopentane-1-carboxylate

trans-ethyl (1S,2S)-2-ethyl-2-hydroxy-3,3-dimethylcyclopentane-1-carboxylate (PubChem CID 101191395) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-ethyl-2-hydroxy-3,3-dimethylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2S)-2-ethyl-2-hydroxy-3,3-dimethylcyclopentane-1-carboxylate
PubChem CID101191395
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Nametrans-ethyl (1S,2S)-2-ethyl-2-hydroxy-3,3-dimethylcyclopentane-1-carboxylate
SMILESCC[C@@]1([C@H](CCC1(C)C)C(=O)OCC)O
InChIInChI=1S/C12H22O3/c1-5-12(14)9(10(13)15-6-2)7-8-11(12,3)4/h9,14H,5-8H2,1-4H3/t9-,12+/m1/s1
InChIKeyJYXNASJFMFFUKN-SKDRFNHKSA-N
XLogP2.80
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity247

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Cyclopentanehexanoic acid, beta-hydroxy-beta,2,2,3-tetramethyl-, sodium salt
CID 23693338
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3-[2-(Fluoromethyl)-4,4-bis(methoxycarbonyl)cyclopentyl]propanoic acid
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trans-ethyl (1S,2S)-2-hydroxy-2,3,3-trimethylcyclopentane-1-carboxylate
CID 11481072
ethyl (1R,3aR,6aS)-6a-hydroxy-1-methyl-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate
CID 15807768
ethyl (1R,2S,5S)-2-ethyl-5-hydroxycyclopentane-1-carboxylate
CID 134968418
Ethyl 3-hydroxy-3,7-dimethyloctanoate
CID 3020061
Ethyl 2-(2,2,3-trimethylcyclopentyl)acetate
CID 53804765
Ethyl 2-(1-hydroxycyclohexyl)-2-methylpropanoate
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2-Carbethoxy-1-methyl-2-isopropylcyclopentanol
CID 13717262
(5R,9R)-9-hydroxy-9-methyl-2-oxaspiro[4.4]nonan-1-one
CID 11816104
Ethyl 2-(4-tert-butyl-1-hydroxycyclohexyl)acetate
CID 13296630

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-ethyl-2-hydroxy-3,3-dimethylcyclopentane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2S)-2-ethyl-2-hydroxy-3,3-dimethylcyclopentane-1-carboxylate (CID 101191395) is trans-ethyl (1S,2S)-2-ethyl-2-hydroxy-3,3-dimethylcyclopentane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2S)-2-ethyl-2-hydroxy-3,3-dimethylcyclopentane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2S)-2-ethyl-2-hydroxy-3,3-dimethylcyclopentane-1-carboxylate is CC[C@@]1([C@H](CCC1(C)C)C(=O)OCC)O.
What is the InChIKey of trans-ethyl (1S,2S)-2-ethyl-2-hydroxy-3,3-dimethylcyclopentane-1-carboxylate?
The InChIKey is JYXNASJFMFFUKN-SKDRFNHKSA-N. The full InChI is InChI=1S/C12H22O3/c1-5-12(14)9(10(13)15-6-2)7-8-11(12,3)4/h9,14H,5-8H2,1-4H3/t9-,12+/m1/s1.
What are the key properties of trans-ethyl (1S,2S)-2-ethyl-2-hydroxy-3,3-dimethylcyclopentane-1-carboxylate?
trans-ethyl (1S,2S)-2-ethyl-2-hydroxy-3,3-dimethylcyclopentane-1-carboxylate has a molecular weight of 214.30 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2S)-2-ethyl-2-hydroxy-3,3-dimethylcyclopentane-1-carboxylate is sourced from PubChem (CID 101191395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).