6-(1,2,2,3-tetramethylpiperidin-4-yl)heptanoic acid

C16H31NO2 — CID 91124968

IUPAC6-(1,2,2,3-tetramethylpiperidin-4-yl)heptanoic acid
SMILESCC(CCCCC(=O)O)C1CCN(C)C(C)(C)C1C
InChIInChI=1S/C16H31NO2/c1-12(8-6-7-9-15(18)19)14-10-11-17(5)16(3,4)13(14)2/h12-14H,6-11H2,1-5H3,(H,18,19)
InChIKeyQNFRZTHVOXCBQP-UHFFFAOYSA-N
MW269.43 g/mol
LogP3.63
Rot. Bonds6

About 6-(1,2,2,3-tetramethylpiperidin-4-yl)heptanoic acid

6-(1,2,2,3-tetramethylpiperidin-4-yl)heptanoic acid (PubChem CID 91124968) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is 6-(1,2,2,3-tetramethylpiperidin-4-yl)heptanoic acid.

Molecular Properties

Compound Name6-(1,2,2,3-tetramethylpiperidin-4-yl)heptanoic acid
PubChem CID91124968
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Name6-(1,2,2,3-tetramethylpiperidin-4-yl)heptanoic acid
SMILESCC(CCCCC(=O)O)C1CCN(C)C(C)(C)C1C
InChIInChI=1S/C16H31NO2/c1-12(8-6-7-9-15(18)19)14-10-11-17(5)16(3,4)13(14)2/h12-14H,6-11H2,1-5H3,(H,18,19)
InChIKeyQNFRZTHVOXCBQP-UHFFFAOYSA-N
XLogP3.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1,2,2,3-tetramethylpiperidin-4-yl)heptanoic acid?
The IUPAC name of 6-(1,2,2,3-tetramethylpiperidin-4-yl)heptanoic acid (CID 91124968) is 6-(1,2,2,3-tetramethylpiperidin-4-yl)heptanoic acid.
What is the SMILES notation for 6-(1,2,2,3-tetramethylpiperidin-4-yl)heptanoic acid?
The canonical SMILES for 6-(1,2,2,3-tetramethylpiperidin-4-yl)heptanoic acid is CC(CCCCC(=O)O)C1CCN(C)C(C)(C)C1C.
What is the InChIKey of 6-(1,2,2,3-tetramethylpiperidin-4-yl)heptanoic acid?
The InChIKey is QNFRZTHVOXCBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2/c1-12(8-6-7-9-15(18)19)14-10-11-17(5)16(3,4)13(14)2/h12-14H,6-11H2,1-5H3,(H,18,19).
What are the key properties of 6-(1,2,2,3-tetramethylpiperidin-4-yl)heptanoic acid?
6-(1,2,2,3-tetramethylpiperidin-4-yl)heptanoic acid has a molecular weight of 269.43 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,2,2,3-tetramethylpiperidin-4-yl)heptanoic acid is sourced from PubChem (CID 91124968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).