undecyl 2,2-dimethyl-6-pyrrolidin-1-ylhexanoate

C23H45NO2 — CID 170975773

IUPACundecyl 2,2-dimethyl-6-pyrrolidin-1-ylhexanoate
SMILESCCCCCCCCCCCOC(=O)C(C)(C)CCCCN1CCCC1
InChIInChI=1S/C23H45NO2/c1-4-5-6-7-8-9-10-11-16-21-26-22(25)23(2,3)17-12-13-18-24-19-14-15-20-24/h4-21H2,1-3H3
InChIKeyFTVKCSGTHQHVRF-UHFFFAOYSA-N
MW367.62 g/mol
LogP6.35
Rot. Bonds16

About undecyl 2,2-dimethyl-6-pyrrolidin-1-ylhexanoate

undecyl 2,2-dimethyl-6-pyrrolidin-1-ylhexanoate (PubChem CID 170975773) has the molecular formula C23H45NO2 and a molecular weight of 367.62 g/mol. Its IUPAC name is undecyl 2,2-dimethyl-6-pyrrolidin-1-ylhexanoate.

Molecular Properties

Compound Nameundecyl 2,2-dimethyl-6-pyrrolidin-1-ylhexanoate
PubChem CID170975773
Molecular FormulaC23H45NO2
Molecular Weight367.62 g/mol
Exact Mass367.35
IUPAC Nameundecyl 2,2-dimethyl-6-pyrrolidin-1-ylhexanoate
SMILESCCCCCCCCCCCOC(=O)C(C)(C)CCCCN1CCCC1
InChIInChI=1S/C23H45NO2/c1-4-5-6-7-8-9-10-11-16-21-26-22(25)23(2,3)17-12-13-18-24-19-14-15-20-24/h4-21H2,1-3H3
InChIKeyFTVKCSGTHQHVRF-UHFFFAOYSA-N
XLogP6.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.62
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 undecyl 2,2-dimethyl-6-pyrrolidin-1-ylhexanoate?
The IUPAC name of undecyl 2,2-dimethyl-6-pyrrolidin-1-ylhexanoate (CID 170975773) is undecyl 2,2-dimethyl-6-pyrrolidin-1-ylhexanoate.
What is the SMILES notation for undecyl 2,2-dimethyl-6-pyrrolidin-1-ylhexanoate?
The canonical SMILES for undecyl 2,2-dimethyl-6-pyrrolidin-1-ylhexanoate is CCCCCCCCCCCOC(=O)C(C)(C)CCCCN1CCCC1.
What is the InChIKey of undecyl 2,2-dimethyl-6-pyrrolidin-1-ylhexanoate?
The InChIKey is FTVKCSGTHQHVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45NO2/c1-4-5-6-7-8-9-10-11-16-21-26-22(25)23(2,3)17-12-13-18-24-19-14-15-20-24/h4-21H2,1-3H3.
What are the key properties of undecyl 2,2-dimethyl-6-pyrrolidin-1-ylhexanoate?
undecyl 2,2-dimethyl-6-pyrrolidin-1-ylhexanoate has a molecular weight of 367.62 g/mol, XLogP of 6.35, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 2,2-dimethyl-6-pyrrolidin-1-ylhexanoate is sourced from PubChem (CID 170975773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).