3-acetamido-4-oxo-4-(3,3,5-trimethylcyclohexyl)oxybutanoic acid

C15H25NO5 — CID 19742993

IUPAC3-acetamido-4-oxo-4-(3,3,5-trimethylcyclohexyl)oxybutanoic acid
SMILESCC(=O)NC(CC(=O)O)C(=O)OC1CC(C)CC(C)(C)C1
InChIInChI=1S/C15H25NO5/c1-9-5-11(8-15(3,4)7-9)21-14(20)12(6-13(18)19)16-10(2)17/h9,11-12H,5-8H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyRDJALIOERZKOPK-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.72
Rot. Bonds5

About 3-acetamido-4-oxo-4-(3,3,5-trimethylcyclohexyl)oxybutanoic acid

3-acetamido-4-oxo-4-(3,3,5-trimethylcyclohexyl)oxybutanoic acid (PubChem CID 19742993) has the molecular formula C15H25NO5 and a molecular weight of 299.37 g/mol. Its IUPAC name is 3-acetamido-4-oxo-4-(3,3,5-trimethylcyclohexyl)oxybutanoic acid.

Molecular Properties

Compound Name3-acetamido-4-oxo-4-(3,3,5-trimethylcyclohexyl)oxybutanoic acid
PubChem CID19742993
Molecular FormulaC15H25NO5
Molecular Weight299.37 g/mol
Exact Mass299.17
IUPAC Name3-acetamido-4-oxo-4-(3,3,5-trimethylcyclohexyl)oxybutanoic acid
SMILESCC(=O)NC(CC(=O)O)C(=O)OC1CC(C)CC(C)(C)C1
InChIInChI=1S/C15H25NO5/c1-9-5-11(8-15(3,4)7-9)21-14(20)12(6-13(18)19)16-10(2)17/h9,11-12H,5-8H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyRDJALIOERZKOPK-UHFFFAOYSA-N
XLogP1.72
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-acetamido-4-oxo-4-(3,3,5-trimethylcyclohexyl)oxybutanoic acid
CID 22845141
(4S)-4-amino-5-oxo-5-(3,3,5-trimethylcyclohexyl)oxypentanoic acid
CID 67883901
[(1S,5S)-3,3,5-trimethylcyclohexyl] (2S)-2-hydroxypropanoate
CID 76962172
(3,3,5-trimethylcyclohexyl) (2S)-2-amino-3-hydroxypropanoate
CID 61303672
(3,3,5-trimethylcyclohexyl) (2R)-2-amino-3,3-dimethylbutanoate
CID 113353136
(3,3,5-trimethylcyclohexyl) 2-(aminomethyl)-4,4-dimethylpentanoate
CID 107475315
(4,4-dimethylcyclohexyl) (2R)-2-acetamido-3-sulfanylpropanoate
CID 107775776
(3,3,5-trimethylcyclohexyl) 4-aminobutanoate
CID 61304471
(3,3,5-trimethylcyclohexyl) 2-(4-chlorophenoxy)propanoate
CID 3045118
2-[2-(3,3,5-trimethylcyclohexyl)oxyethoxy]propanoic acid
CID 114266560
(3S)-3-acetamido-4-oxo-4-propan-2-yloxybutanoic acid
CID 71355612
N-[(1R,5S)-3,3,5-trimethylcyclohexyl]acetamide
CID 67074228

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-4-oxo-4-(3,3,5-trimethylcyclohexyl)oxybutanoic acid?
The IUPAC name of 3-acetamido-4-oxo-4-(3,3,5-trimethylcyclohexyl)oxybutanoic acid (CID 19742993) is 3-acetamido-4-oxo-4-(3,3,5-trimethylcyclohexyl)oxybutanoic acid.
What is the SMILES notation for 3-acetamido-4-oxo-4-(3,3,5-trimethylcyclohexyl)oxybutanoic acid?
The canonical SMILES for 3-acetamido-4-oxo-4-(3,3,5-trimethylcyclohexyl)oxybutanoic acid is CC(=O)NC(CC(=O)O)C(=O)OC1CC(C)CC(C)(C)C1.
What is the InChIKey of 3-acetamido-4-oxo-4-(3,3,5-trimethylcyclohexyl)oxybutanoic acid?
The InChIKey is RDJALIOERZKOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO5/c1-9-5-11(8-15(3,4)7-9)21-14(20)12(6-13(18)19)16-10(2)17/h9,11-12H,5-8H2,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 3-acetamido-4-oxo-4-(3,3,5-trimethylcyclohexyl)oxybutanoic acid?
3-acetamido-4-oxo-4-(3,3,5-trimethylcyclohexyl)oxybutanoic acid has a molecular weight of 299.37 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-4-oxo-4-(3,3,5-trimethylcyclohexyl)oxybutanoic acid is sourced from PubChem (CID 19742993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).