2-ethyl-3-(2-hydroxyethylcarbamoyl)-4,5,5-trimethylhexanoic acid

C14H27NO4 — CID 167186315

IUPAC2-ethyl-3-(2-hydroxyethylcarbamoyl)-4,5,5-trimethylhexanoic acid
SMILESCCC(C(=O)O)C(C(=O)NCCO)C(C)C(C)(C)C
InChIInChI=1S/C14H27NO4/c1-6-10(13(18)19)11(9(2)14(3,4)5)12(17)15-7-8-16/h9-11,16H,6-8H2,1-5H3,(H,15,17)(H,18,19)
InChIKeyLQAGKDZIALDASR-UHFFFAOYSA-N
MW273.37 g/mol
LogP1.50
Rot. Bonds7

About 2-ethyl-3-(2-hydroxyethylcarbamoyl)-4,5,5-trimethylhexanoic acid

2-ethyl-3-(2-hydroxyethylcarbamoyl)-4,5,5-trimethylhexanoic acid (PubChem CID 167186315) has the molecular formula C14H27NO4 and a molecular weight of 273.37 g/mol. Its IUPAC name is 2-ethyl-3-(2-hydroxyethylcarbamoyl)-4,5,5-trimethylhexanoic acid.

Molecular Properties

Compound Name2-ethyl-3-(2-hydroxyethylcarbamoyl)-4,5,5-trimethylhexanoic acid
PubChem CID167186315
Molecular FormulaC14H27NO4
Molecular Weight273.37 g/mol
Exact Mass273.19
IUPAC Name2-ethyl-3-(2-hydroxyethylcarbamoyl)-4,5,5-trimethylhexanoic acid
SMILESCCC(C(=O)O)C(C(=O)NCCO)C(C)C(C)(C)C
InChIInChI=1S/C14H27NO4/c1-6-10(13(18)19)11(9(2)14(3,4)5)12(17)15-7-8-16/h9-11,16H,6-8H2,1-5H3,(H,15,17)(H,18,19)
InChIKeyLQAGKDZIALDASR-UHFFFAOYSA-N
XLogP1.50
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-(2-hydroxyethyl)-2,3,3-trimethylbutanamide
CID 143641934
4-(2-hydroxyethylamino)-4-oxo-2-propan-2-ylbutanoic acid
CID 59180579
(2S)-2-tert-butyl-N-(2-hydroxyethyl)pentanamide
CID 155268171
[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 141293209
2,4-diethyl-N,N'-bis(2-hydroxyethyl)pentanediamide
CID 89382357
2-hydroxy-N-(2-hydroxyethyl)-3-methylbutanamide
CID 130024184
2-hydroxy-N-(2-hydroxyethyl)butanamide
CID 86250603
(2R)-2-amino-N-(2-hydroxyethyl)propanamide;2,2,2-trifluoroacetic acid
CID 86677924
(2S,3R)-2-ethyl-3-hydroxy-4-methylpentanoic acid
CID 94427029
N-(2-hydroxyethyl)-2-methyl-3-oxobutanamide
CID 20648240
2-(2-methylbutanoylamino)propanoic acid
CID 14758658
2-chloro-N-(2-hydroxyethyl)-2-methylbutanamide
CID 134337619

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(2-hydroxyethylcarbamoyl)-4,5,5-trimethylhexanoic acid?
The IUPAC name of 2-ethyl-3-(2-hydroxyethylcarbamoyl)-4,5,5-trimethylhexanoic acid (CID 167186315) is 2-ethyl-3-(2-hydroxyethylcarbamoyl)-4,5,5-trimethylhexanoic acid.
What is the SMILES notation for 2-ethyl-3-(2-hydroxyethylcarbamoyl)-4,5,5-trimethylhexanoic acid?
The canonical SMILES for 2-ethyl-3-(2-hydroxyethylcarbamoyl)-4,5,5-trimethylhexanoic acid is CCC(C(=O)O)C(C(=O)NCCO)C(C)C(C)(C)C.
What is the InChIKey of 2-ethyl-3-(2-hydroxyethylcarbamoyl)-4,5,5-trimethylhexanoic acid?
The InChIKey is LQAGKDZIALDASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO4/c1-6-10(13(18)19)11(9(2)14(3,4)5)12(17)15-7-8-16/h9-11,16H,6-8H2,1-5H3,(H,15,17)(H,18,19).
What are the key properties of 2-ethyl-3-(2-hydroxyethylcarbamoyl)-4,5,5-trimethylhexanoic acid?
2-ethyl-3-(2-hydroxyethylcarbamoyl)-4,5,5-trimethylhexanoic acid has a molecular weight of 273.37 g/mol, XLogP of 1.50, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(2-hydroxyethylcarbamoyl)-4,5,5-trimethylhexanoic acid is sourced from PubChem (CID 167186315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).