2-(2,2,6,6-tetramethyl-1-octadecylpiperidin-4-ylidene)acetic acid

C29H55NO2 — CID 22755851

IUPAC2-(2,2,6,6-tetramethyl-1-octadecylpiperidin-4-ylidene)acetic acid
SMILESCCCCCCCCCCCCCCCCCCN1C(C)(C)CC(=CC(=O)O)CC1(C)C
InChIInChI=1S/C29H55NO2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-30-28(2,3)24-26(23-27(31)32)25-29(30,4)5/h23H,6-22,24-25H2,1-5H3,(H,31,32)
InChIKeyRCIURBBLWOZHHH-UHFFFAOYSA-N
MW449.76 g/mol
LogP8.91
Rot. Bonds18

About 2-(2,2,6,6-tetramethyl-1-octadecylpiperidin-4-ylidene)acetic acid

2-(2,2,6,6-tetramethyl-1-octadecylpiperidin-4-ylidene)acetic acid (PubChem CID 22755851) has the molecular formula C29H55NO2 and a molecular weight of 449.76 g/mol. Its IUPAC name is 2-(2,2,6,6-tetramethyl-1-octadecylpiperidin-4-ylidene)acetic acid.

Molecular Properties

Compound Name2-(2,2,6,6-tetramethyl-1-octadecylpiperidin-4-ylidene)acetic acid
PubChem CID22755851
Molecular FormulaC29H55NO2
Molecular Weight449.76 g/mol
Exact Mass449.42
IUPAC Name2-(2,2,6,6-tetramethyl-1-octadecylpiperidin-4-ylidene)acetic acid
SMILESCCCCCCCCCCCCCCCCCCN1C(C)(C)CC(=CC(=O)O)CC1(C)C
InChIInChI=1S/C29H55NO2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-30-28(2,3)24-26(23-27(31)32)25-29(30,4)5/h23H,6-22,24-25H2,1-5H3,(H,31,32)
InChIKeyRCIURBBLWOZHHH-UHFFFAOYSA-N
XLogP8.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.76
LogP ≤ 58.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,6,6-tetramethyl-1-octadecylpiperidin-4-ylidene)acetic acid?
The IUPAC name of 2-(2,2,6,6-tetramethyl-1-octadecylpiperidin-4-ylidene)acetic acid (CID 22755851) is 2-(2,2,6,6-tetramethyl-1-octadecylpiperidin-4-ylidene)acetic acid.
What is the SMILES notation for 2-(2,2,6,6-tetramethyl-1-octadecylpiperidin-4-ylidene)acetic acid?
The canonical SMILES for 2-(2,2,6,6-tetramethyl-1-octadecylpiperidin-4-ylidene)acetic acid is CCCCCCCCCCCCCCCCCCN1C(C)(C)CC(=CC(=O)O)CC1(C)C.
What is the InChIKey of 2-(2,2,6,6-tetramethyl-1-octadecylpiperidin-4-ylidene)acetic acid?
The InChIKey is RCIURBBLWOZHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H55NO2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-30-28(2,3)24-26(23-27(31)32)25-29(30,4)5/h23H,6-22,24-25H2,1-5H3,(H,31,32).
What are the key properties of 2-(2,2,6,6-tetramethyl-1-octadecylpiperidin-4-ylidene)acetic acid?
2-(2,2,6,6-tetramethyl-1-octadecylpiperidin-4-ylidene)acetic acid has a molecular weight of 449.76 g/mol, XLogP of 8.91, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,6,6-tetramethyl-1-octadecylpiperidin-4-ylidene)acetic acid is sourced from PubChem (CID 22755851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).