5,5-dimethyl-3-pyridin-2-ylhexanoic acid

C13H19NO2 — CID 71168510

IUPAC5,5-dimethyl-3-pyridin-2-ylhexanoic acid
SMILESCC(C)(C)CC(CC(=O)O)c1ccccn1
InChIInChI=1S/C13H19NO2/c1-13(2,3)9-10(8-12(15)16)11-6-4-5-7-14-11/h4-7,10H,8-9H2,1-3H3,(H,15,16)
InChIKeyAQOCDIGVSHRYSH-UHFFFAOYSA-N
MW221.30 g/mol
LogP3.08
Rot. Bonds4

About 5,5-dimethyl-3-pyridin-2-ylhexanoic acid

5,5-dimethyl-3-pyridin-2-ylhexanoic acid (PubChem CID 71168510) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 5,5-dimethyl-3-pyridin-2-ylhexanoic acid.

Molecular Properties

Compound Name5,5-dimethyl-3-pyridin-2-ylhexanoic acid
PubChem CID71168510
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name5,5-dimethyl-3-pyridin-2-ylhexanoic acid
SMILESCC(C)(C)CC(CC(=O)O)c1ccccn1
InChIInChI=1S/C13H19NO2/c1-13(2,3)9-10(8-12(15)16)11-6-4-5-7-14-11/h4-7,10H,8-9H2,1-3H3,(H,15,16)
InChIKeyAQOCDIGVSHRYSH-UHFFFAOYSA-N
XLogP3.08
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-pyridin-2-ylbutanoic acid;sulfane
CID 167654157
3-chloro-3-pyridin-2-ylpropanoic acid
CID 82366804
2-pyridin-2-ylbutanedioic acid
CID 67462885
4,4,4-trifluoro-3-pyridin-2-ylbutanoic acid
CID 82534716
3,4-dihydroxy-4-pyridin-2-ylbutanoic acid
CID 171877086
(1S)-3,3-dimethyl-1-pyridin-2-ylbutan-1-amine
CID 99737676
5-(furan-2-yl)-3-pyridin-2-ylpentanoic acid
CID 112515837
methyl 2,2-dimethyl-4-pyridin-2-ylhexanoate
CID 58862789
4-(diethylamino)-4-oxo-3-pyridin-2-ylbutanoic acid
CID 112516163
3,3-dimethyl-4-(methylamino)-4-pyridin-2-ylbutanoic acid
CID 116953575
3-[methyl(1-pyridin-2-ylethyl)amino]butanoic acid
CID 110838590
4-methyl-5-phenyl-3-pyridin-2-ylpentanoic acid
CID 54055770

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-pyridin-2-ylhexanoic acid?
The IUPAC name of 5,5-dimethyl-3-pyridin-2-ylhexanoic acid (CID 71168510) is 5,5-dimethyl-3-pyridin-2-ylhexanoic acid.
What is the SMILES notation for 5,5-dimethyl-3-pyridin-2-ylhexanoic acid?
The canonical SMILES for 5,5-dimethyl-3-pyridin-2-ylhexanoic acid is CC(C)(C)CC(CC(=O)O)c1ccccn1.
What is the InChIKey of 5,5-dimethyl-3-pyridin-2-ylhexanoic acid?
The InChIKey is AQOCDIGVSHRYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-13(2,3)9-10(8-12(15)16)11-6-4-5-7-14-11/h4-7,10H,8-9H2,1-3H3,(H,15,16).
What are the key properties of 5,5-dimethyl-3-pyridin-2-ylhexanoic acid?
5,5-dimethyl-3-pyridin-2-ylhexanoic acid has a molecular weight of 221.30 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-pyridin-2-ylhexanoic acid is sourced from PubChem (CID 71168510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).