2-O-decyl 1-O-prop-2-ynyl piperidine-1,2-dicarboxylate

C20H33NO4 — CID 91724315

IUPAC2-O-decyl 1-O-prop-2-ynyl piperidine-1,2-dicarboxylate
SMILESC#CCOC(=O)N1CCCCC1C(=O)OCCCCCCCCCC
InChIInChI=1S/C20H33NO4/c1-3-5-6-7-8-9-10-13-17-24-19(22)18-14-11-12-15-21(18)20(23)25-16-4-2/h2,18H,3,5-17H2,1H3
InChIKeyLJUWCSVRFVGJFN-UHFFFAOYSA-N
MW351.49 g/mol
LogP4.29
Rot. Bonds11

About 2-O-decyl 1-O-prop-2-ynyl piperidine-1,2-dicarboxylate

2-O-decyl 1-O-prop-2-ynyl piperidine-1,2-dicarboxylate (PubChem CID 91724315) has the molecular formula C20H33NO4 and a molecular weight of 351.49 g/mol. Its IUPAC name is 2-O-decyl 1-O-prop-2-ynyl piperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-decyl 1-O-prop-2-ynyl piperidine-1,2-dicarboxylate
PubChem CID91724315
Molecular FormulaC20H33NO4
Molecular Weight351.49 g/mol
Exact Mass351.24
IUPAC Name2-O-decyl 1-O-prop-2-ynyl piperidine-1,2-dicarboxylate
SMILESC#CCOC(=O)N1CCCCC1C(=O)OCCCCCCCCCC
InChIInChI=1S/C20H33NO4/c1-3-5-6-7-8-9-10-13-17-24-19(22)18-14-11-12-15-21(18)20(23)25-16-4-2/h2,18H,3,5-17H2,1H3
InChIKeyLJUWCSVRFVGJFN-UHFFFAOYSA-N
XLogP4.29
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-prop-2-ynyl 2-O-undecyl piperidine-1,2-dicarboxylate
CID 91724316
2-O-pentyl 1-O-prop-2-ynyl piperidine-1,2-dicarboxylate
CID 91724311
pentyl 1-(1-prop-2-ynoxycarbonylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxylate
CID 91721216
1-O-butyl 2-O-tetradecyl piperidine-1,2-dicarboxylate
CID 91728540
2-O-octyl 1-O-propyl piperidine-1,2-dicarboxylate
CID 91725615
1-O-butyl 2-O-dodecyl pyrrolidine-1,2-dicarboxylate
CID 6424636
bis(prop-2-ynyl) pyrrolidine-1,2-dicarboxylate
CID 91721202
1-O-(2-methoxyethyl) 2-O-octadecyl pyrrolidine-1,2-dicarboxylate
CID 91725946
2-O-hexyl 1-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 20836886
1-O-(2-methylpropyl) 2-O-octadecyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 20837289
2-O-dodecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate
CID 6424623
2-O-octyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate
CID 6424266

Frequently Asked Questions

What is the IUPAC name of 2-O-decyl 1-O-prop-2-ynyl piperidine-1,2-dicarboxylate?
The IUPAC name of 2-O-decyl 1-O-prop-2-ynyl piperidine-1,2-dicarboxylate (CID 91724315) is 2-O-decyl 1-O-prop-2-ynyl piperidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-decyl 1-O-prop-2-ynyl piperidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-decyl 1-O-prop-2-ynyl piperidine-1,2-dicarboxylate is C#CCOC(=O)N1CCCCC1C(=O)OCCCCCCCCCC.
What is the InChIKey of 2-O-decyl 1-O-prop-2-ynyl piperidine-1,2-dicarboxylate?
The InChIKey is LJUWCSVRFVGJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO4/c1-3-5-6-7-8-9-10-13-17-24-19(22)18-14-11-12-15-21(18)20(23)25-16-4-2/h2,18H,3,5-17H2,1H3.
What are the key properties of 2-O-decyl 1-O-prop-2-ynyl piperidine-1,2-dicarboxylate?
2-O-decyl 1-O-prop-2-ynyl piperidine-1,2-dicarboxylate has a molecular weight of 351.49 g/mol, XLogP of 4.29, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-decyl 1-O-prop-2-ynyl piperidine-1,2-dicarboxylate is sourced from PubChem (CID 91724315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).