dodecan-3-yl pyrrolidin-1-yl carbonate

C17H33NO3 — CID 67660860

IUPACdodecan-3-yl pyrrolidin-1-yl carbonate
SMILESCCCCCCCCCC(CC)OC(=O)ON1CCCC1
InChIInChI=1S/C17H33NO3/c1-3-5-6-7-8-9-10-13-16(4-2)20-17(19)21-18-14-11-12-15-18/h16H,3-15H2,1-2H3
InChIKeyBPPJVYPOCHIKRY-UHFFFAOYSA-N
MW299.45 g/mol
LogP5.07
Rot. Bonds11

About dodecan-3-yl pyrrolidin-1-yl carbonate

dodecan-3-yl pyrrolidin-1-yl carbonate (PubChem CID 67660860) has the molecular formula C17H33NO3 and a molecular weight of 299.45 g/mol. Its IUPAC name is dodecan-3-yl pyrrolidin-1-yl carbonate.

Molecular Properties

Compound Namedodecan-3-yl pyrrolidin-1-yl carbonate
PubChem CID67660860
Molecular FormulaC17H33NO3
Molecular Weight299.45 g/mol
Exact Mass299.25
IUPAC Namedodecan-3-yl pyrrolidin-1-yl carbonate
SMILESCCCCCCCCCC(CC)OC(=O)ON1CCCC1
InChIInChI=1S/C17H33NO3/c1-3-5-6-7-8-9-10-13-16(4-2)20-17(19)21-18-14-11-12-15-18/h16H,3-15H2,1-2H3
InChIKeyBPPJVYPOCHIKRY-UHFFFAOYSA-N
XLogP5.07
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.45
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

decyl pyrrolidin-1-yl carbonate
CID 67660179
diheptan-3-yl carbonate
CID 87131933
tetradecan-3-yl cyclobutanecarboxylate
CID 544011
octan-3-yl octan-3-yloxycarbonyloxyperoxy carbonate
CID 91552183
[(3S)-nonan-3-yl] acetate
CID 76967958
henicosan-3-yl hydrogen carbonate
CID 87300438
tetradecan-3-yl cyclopropanecarboxylate
CID 549496
tridecan-3-yl cyclopropanecarboxylate
CID 549494
hexadecan-3-yl piperazine-1-carboxylate
CID 164597049
undecan-3-yl 2-ethylpiperidine-1-carboxylate
CID 175325020
nonan-3-yl pyrrolidin-2-yl carbonate
CID 54338103
tetradecan-3-yl butanoate
CID 551228

Frequently Asked Questions

What is the IUPAC name of dodecan-3-yl pyrrolidin-1-yl carbonate?
The IUPAC name of dodecan-3-yl pyrrolidin-1-yl carbonate (CID 67660860) is dodecan-3-yl pyrrolidin-1-yl carbonate.
What is the SMILES notation for dodecan-3-yl pyrrolidin-1-yl carbonate?
The canonical SMILES for dodecan-3-yl pyrrolidin-1-yl carbonate is CCCCCCCCCC(CC)OC(=O)ON1CCCC1.
What is the InChIKey of dodecan-3-yl pyrrolidin-1-yl carbonate?
The InChIKey is BPPJVYPOCHIKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO3/c1-3-5-6-7-8-9-10-13-16(4-2)20-17(19)21-18-14-11-12-15-18/h16H,3-15H2,1-2H3.
What are the key properties of dodecan-3-yl pyrrolidin-1-yl carbonate?
dodecan-3-yl pyrrolidin-1-yl carbonate has a molecular weight of 299.45 g/mol, XLogP of 5.07, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecan-3-yl pyrrolidin-1-yl carbonate is sourced from PubChem (CID 67660860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).