2,4-dimethyl-2-(methylcarbamoyl)hexanoic acid

C10H19NO3 — CID 114900056

IUPAC2,4-dimethyl-2-(methylcarbamoyl)hexanoic acid
SMILESCCC(C)CC(C)(C(=O)O)C(=O)NC
InChIInChI=1S/C10H19NO3/c1-5-7(2)6-10(3,9(13)14)8(12)11-4/h7H,5-6H2,1-4H3,(H,11,12)(H,13,14)
InChIKeyIMOWZOHSOKNIQE-UHFFFAOYSA-N
MW201.27 g/mol
LogP1.26
Rot. Bonds5

About 2,4-dimethyl-2-(methylcarbamoyl)hexanoic acid

2,4-dimethyl-2-(methylcarbamoyl)hexanoic acid (PubChem CID 114900056) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 2,4-dimethyl-2-(methylcarbamoyl)hexanoic acid.

Molecular Properties

Compound Name2,4-dimethyl-2-(methylcarbamoyl)hexanoic acid
PubChem CID114900056
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Name2,4-dimethyl-2-(methylcarbamoyl)hexanoic acid
SMILESCCC(C)CC(C)(C(=O)O)C(=O)NC
InChIInChI=1S/C10H19NO3/c1-5-7(2)6-10(3,9(13)14)8(12)11-4/h7H,5-6H2,1-4H3,(H,11,12)(H,13,14)
InChIKeyIMOWZOHSOKNIQE-UHFFFAOYSA-N
XLogP1.26
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,2,4-trimethylhexanoic acid
CID 15564208
2-ethyl-4-methyl-2-(methylamino)hexanoic acid
CID 43753669
5-hydroxy-2,5-dimethyl-2-(methylcarbamoyl)hexanoic acid
CID 114900260
4-hydroxy-5-(2-methoxyethoxy)-2-methyl-2-(methylcarbamoyl)pentanoic acid
CID 106993163
4-ethoxy-2-methyl-2-(methylcarbamoyl)butanoic acid
CID 114899987
2-methoxycarbonyl-2,4-dimethylheptanoic acid
CID 114899555
2,3-dimethyl-2-(methylcarbamoyl)hexanoic acid
CID 107889835
2-methyl-2-(methylamino)-4-[methyl(2-methylbutyl)amino]pentanoic acid
CID 64711907
2-acetamido-2-ethyl-4-methylhexanoic acid
CID 63702394
carbonic acid;3-methylpentane
CID 173481374
3-ethyl-3-hydroxy-2,5-dimethylheptanoic acid
CID 62398612
(2R,4S)-4-methyl-2-(methylamino)hexanoic acid
CID 59874884

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-2-(methylcarbamoyl)hexanoic acid?
The IUPAC name of 2,4-dimethyl-2-(methylcarbamoyl)hexanoic acid (CID 114900056) is 2,4-dimethyl-2-(methylcarbamoyl)hexanoic acid.
What is the SMILES notation for 2,4-dimethyl-2-(methylcarbamoyl)hexanoic acid?
The canonical SMILES for 2,4-dimethyl-2-(methylcarbamoyl)hexanoic acid is CCC(C)CC(C)(C(=O)O)C(=O)NC.
What is the InChIKey of 2,4-dimethyl-2-(methylcarbamoyl)hexanoic acid?
The InChIKey is IMOWZOHSOKNIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3/c1-5-7(2)6-10(3,9(13)14)8(12)11-4/h7H,5-6H2,1-4H3,(H,11,12)(H,13,14).
What are the key properties of 2,4-dimethyl-2-(methylcarbamoyl)hexanoic acid?
2,4-dimethyl-2-(methylcarbamoyl)hexanoic acid has a molecular weight of 201.27 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-2-(methylcarbamoyl)hexanoic acid is sourced from PubChem (CID 114900056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).