methyl 2,2-dimethyl-4-pyridin-2-ylhexanoate

C14H21NO2 — CID 58862789

IUPACmethyl 2,2-dimethyl-4-pyridin-2-ylhexanoate
SMILESCCC(CC(C)(C)C(=O)OC)c1ccccn1
InChIInChI=1S/C14H21NO2/c1-5-11(12-8-6-7-9-15-12)10-14(2,3)13(16)17-4/h6-9,11H,5,10H2,1-4H3
InChIKeyAKNBFQHFKNVSQM-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.16
Rot. Bonds5

About methyl 2,2-dimethyl-4-pyridin-2-ylhexanoate

methyl 2,2-dimethyl-4-pyridin-2-ylhexanoate (PubChem CID 58862789) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is methyl 2,2-dimethyl-4-pyridin-2-ylhexanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-4-pyridin-2-ylhexanoate
PubChem CID58862789
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Namemethyl 2,2-dimethyl-4-pyridin-2-ylhexanoate
SMILESCCC(CC(C)(C)C(=O)OC)c1ccccn1
InChIInChI=1S/C14H21NO2/c1-5-11(12-8-6-7-9-15-12)10-14(2,3)13(16)17-4/h6-9,11H,5,10H2,1-4H3
InChIKeyAKNBFQHFKNVSQM-UHFFFAOYSA-N
XLogP3.16
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;2-pentan-3-ylpyridine
CID 142883968
methyl 2-[dimethylamino(pyridin-2-yl)methyl]butanoate
CID 116913613
methyl (2S)-2-[(S)-hydroxy(pyridin-2-yl)methyl]-2-phenylbutanoate
CID 71662848
5,5-dimethyl-3-pyridin-2-ylhexanoic acid
CID 71168510
methyl 2-methyl-2-pyridin-2-ylpropanoate
CID 58077167
methyl 2,2,5,5-tetramethyl-4-(phenoxymethyl)heptanoate
CID 57322373
2-[dimethylamino(pyridin-2-yl)methyl]butanoic acid
CID 116913130
4-(6-methoxy-5,5-dimethyl-6-oxohexan-3-yl)benzenesulfonic acid
CID 89374139
methyl 2,2-dimethyl-3-(2-pyridin-2-ylethoxy)propanoate
CID 79622873
methyl (2R)-2-amino-2-pyridin-2-ylacetate
CID 86316521
methyl 4-(1,3-dioxo-2-benzofuran-5-yl)-2,2-dimethylhexanoate
CID 59360179
butyl-[2-(2,2-dimethyl-4-pyridin-2-ylpentanoyl)oxyethyl]-dimethylazanium
CID 90180331

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-4-pyridin-2-ylhexanoate?
The IUPAC name of methyl 2,2-dimethyl-4-pyridin-2-ylhexanoate (CID 58862789) is methyl 2,2-dimethyl-4-pyridin-2-ylhexanoate.
What is the SMILES notation for methyl 2,2-dimethyl-4-pyridin-2-ylhexanoate?
The canonical SMILES for methyl 2,2-dimethyl-4-pyridin-2-ylhexanoate is CCC(CC(C)(C)C(=O)OC)c1ccccn1.
What is the InChIKey of methyl 2,2-dimethyl-4-pyridin-2-ylhexanoate?
The InChIKey is AKNBFQHFKNVSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-5-11(12-8-6-7-9-15-12)10-14(2,3)13(16)17-4/h6-9,11H,5,10H2,1-4H3.
What are the key properties of methyl 2,2-dimethyl-4-pyridin-2-ylhexanoate?
methyl 2,2-dimethyl-4-pyridin-2-ylhexanoate has a molecular weight of 235.33 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-4-pyridin-2-ylhexanoate is sourced from PubChem (CID 58862789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).