ethyl (2S)-4-cyclohexyl-2-methylbutanoate

C13H24O2 — CID 59355198

IUPACethyl (2S)-4-cyclohexyl-2-methylbutanoate
SMILESCCOC(=O)[C@@H](C)CCC1CCCCC1
InChIInChI=1S/C13H24O2/c1-3-15-13(14)11(2)9-10-12-7-5-4-6-8-12/h11-12H,3-10H2,1-2H3/t11-/m0/s1
InChIKeyBKWLRVGJFRYOGA-NSHDSACASA-N
MW212.33 g/mol
LogP3.55
Rot. Bonds5

About ethyl (2S)-4-cyclohexyl-2-methylbutanoate

ethyl (2S)-4-cyclohexyl-2-methylbutanoate (PubChem CID 59355198) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is ethyl (2S)-4-cyclohexyl-2-methylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-4-cyclohexyl-2-methylbutanoate
PubChem CID59355198
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Nameethyl (2S)-4-cyclohexyl-2-methylbutanoate
SMILESCCOC(=O)[C@@H](C)CCC1CCCCC1
InChIInChI=1S/C13H24O2/c1-3-15-13(14)11(2)9-10-12-7-5-4-6-8-12/h11-12H,3-10H2,1-2H3/t11-/m0/s1
InChIKeyBKWLRVGJFRYOGA-NSHDSACASA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]propanoic acid
CID 22042505
5-cycloheptyl-2-ethoxycarbonylpentanoic acid
CID 54419492
ethyl 2-acetyl-5-cyclohexylpentanoate
CID 18370639
ethyl 3-(cyclopentylmethylsulfonyl)-2-methylpropanoate
CID 63118857
ethyl 3-(3-aminoazetidin-1-yl)-2-methylpropanoate
CID 65250331
4-cyclopropyl-2-ethoxycarbonylbutanoic acid
CID 103973612
bis(2-methylpropyl) 2-(2-cyclohexylethyl)propanedioate
CID 118088621
4-(3-cyclohexylpropoxy)-2-ethoxycarbonylbutanoic acid
CID 54183825
(4S)-3-[(2S)-2-[[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid
CID 156773009
methyl (2R)-2-amino-4-cyclohexylbutanoate
CID 150785903
ethyl (2S)-2-amino-3-cyclohexylpropanoate;hydrochloride
CID 67876797
(2S)-2-(tert-butylamino)-4-cyclohexylbutanamide
CID 122595251

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-cyclohexyl-2-methylbutanoate?
The IUPAC name of ethyl (2S)-4-cyclohexyl-2-methylbutanoate (CID 59355198) is ethyl (2S)-4-cyclohexyl-2-methylbutanoate.
What is the SMILES notation for ethyl (2S)-4-cyclohexyl-2-methylbutanoate?
The canonical SMILES for ethyl (2S)-4-cyclohexyl-2-methylbutanoate is CCOC(=O)[C@@H](C)CCC1CCCCC1.
What is the InChIKey of ethyl (2S)-4-cyclohexyl-2-methylbutanoate?
The InChIKey is BKWLRVGJFRYOGA-NSHDSACASA-N. The full InChI is InChI=1S/C13H24O2/c1-3-15-13(14)11(2)9-10-12-7-5-4-6-8-12/h11-12H,3-10H2,1-2H3/t11-/m0/s1.
What are the key properties of ethyl (2S)-4-cyclohexyl-2-methylbutanoate?
ethyl (2S)-4-cyclohexyl-2-methylbutanoate has a molecular weight of 212.33 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-cyclohexyl-2-methylbutanoate is sourced from PubChem (CID 59355198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).