hexyl pyrrolidin-2-yl carbonate

C11H21NO3 — CID 54505278

IUPAChexyl pyrrolidin-2-yl carbonate
SMILESCCCCCCOC(=O)OC1CCCN1
InChIInChI=1S/C11H21NO3/c1-2-3-4-5-9-14-11(13)15-10-7-6-8-12-10/h10,12H,2-9H2,1H3
InChIKeyZOGGBYNRVHIBQH-UHFFFAOYSA-N
MW215.29 g/mol
LogP2.43
Rot. Bonds6

About hexyl pyrrolidin-2-yl carbonate

hexyl pyrrolidin-2-yl carbonate (PubChem CID 54505278) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is hexyl pyrrolidin-2-yl carbonate.

Molecular Properties

Compound Namehexyl pyrrolidin-2-yl carbonate
PubChem CID54505278
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Namehexyl pyrrolidin-2-yl carbonate
SMILESCCCCCCOC(=O)OC1CCCN1
InChIInChI=1S/C11H21NO3/c1-2-3-4-5-9-14-11(13)15-10-7-6-8-12-10/h10,12H,2-9H2,1H3
InChIKeyZOGGBYNRVHIBQH-UHFFFAOYSA-N
XLogP2.43
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl piperidin-2-yl carbonate
CID 54057815
heptyl pyrrolidine-2-carboxylate
CID 14777077
nonan-3-yl pyrrolidin-2-yl carbonate
CID 54338103
piperidin-2-yl octadecanoate
CID 54524837
nonan-2-yl piperidin-2-yl carbonate
CID 54506928
octyl (2R)-piperidine-2-carboxylate
CID 11096763
heptyl octyl carbonate
CID 21498015
dioctyl carbonate
CID 174882674
hexyl undecyl carbonate
CID 87299622
hexadecyl hexyl carbonate
CID 87300395
hexyl azocane-2-carboxylate
CID 114239843
[(2R)-pyrrolidin-2-yl] butanoate
CID 45090959

Frequently Asked Questions

What is the IUPAC name of hexyl pyrrolidin-2-yl carbonate?
The IUPAC name of hexyl pyrrolidin-2-yl carbonate (CID 54505278) is hexyl pyrrolidin-2-yl carbonate.
What is the SMILES notation for hexyl pyrrolidin-2-yl carbonate?
The canonical SMILES for hexyl pyrrolidin-2-yl carbonate is CCCCCCOC(=O)OC1CCCN1.
What is the InChIKey of hexyl pyrrolidin-2-yl carbonate?
The InChIKey is ZOGGBYNRVHIBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3/c1-2-3-4-5-9-14-11(13)15-10-7-6-8-12-10/h10,12H,2-9H2,1H3.
What are the key properties of hexyl pyrrolidin-2-yl carbonate?
hexyl pyrrolidin-2-yl carbonate has a molecular weight of 215.29 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl pyrrolidin-2-yl carbonate is sourced from PubChem (CID 54505278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).