2-[1-(2-butoxyethyl)pyrrolidin-2-yl]cyclohexan-1-one

C16H29NO2 — CID 79549128

IUPAC2-[1-(2-butoxyethyl)pyrrolidin-2-yl]cyclohexan-1-one
SMILESCCCCOCCN1CCCC1C1CCCCC1=O
InChIInChI=1S/C16H29NO2/c1-2-3-12-19-13-11-17-10-6-8-15(17)14-7-4-5-9-16(14)18/h14-15H,2-13H2,1H3
InChIKeyPTFVCEWMWHZDAY-UHFFFAOYSA-N
MW267.41 g/mol
LogP3.03
Rot. Bonds7

About 2-[1-(2-butoxyethyl)pyrrolidin-2-yl]cyclohexan-1-one

2-[1-(2-butoxyethyl)pyrrolidin-2-yl]cyclohexan-1-one (PubChem CID 79549128) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is 2-[1-(2-butoxyethyl)pyrrolidin-2-yl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[1-(2-butoxyethyl)pyrrolidin-2-yl]cyclohexan-1-one
PubChem CID79549128
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Name2-[1-(2-butoxyethyl)pyrrolidin-2-yl]cyclohexan-1-one
SMILESCCCCOCCN1CCCC1C1CCCCC1=O
InChIInChI=1S/C16H29NO2/c1-2-3-12-19-13-11-17-10-6-8-15(17)14-7-4-5-9-16(14)18/h14-15H,2-13H2,1H3
InChIKeyPTFVCEWMWHZDAY-UHFFFAOYSA-N
XLogP3.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 53.03
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 2-[1-(2-butoxyethyl)pyrrolidin-2-yl]cyclohexan-1-one?
The IUPAC name of 2-[1-(2-butoxyethyl)pyrrolidin-2-yl]cyclohexan-1-one (CID 79549128) is 2-[1-(2-butoxyethyl)pyrrolidin-2-yl]cyclohexan-1-one.
What is the SMILES notation for 2-[1-(2-butoxyethyl)pyrrolidin-2-yl]cyclohexan-1-one?
The canonical SMILES for 2-[1-(2-butoxyethyl)pyrrolidin-2-yl]cyclohexan-1-one is CCCCOCCN1CCCC1C1CCCCC1=O.
What is the InChIKey of 2-[1-(2-butoxyethyl)pyrrolidin-2-yl]cyclohexan-1-one?
The InChIKey is PTFVCEWMWHZDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO2/c1-2-3-12-19-13-11-17-10-6-8-15(17)14-7-4-5-9-16(14)18/h14-15H,2-13H2,1H3.
What are the key properties of 2-[1-(2-butoxyethyl)pyrrolidin-2-yl]cyclohexan-1-one?
2-[1-(2-butoxyethyl)pyrrolidin-2-yl]cyclohexan-1-one has a molecular weight of 267.41 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-butoxyethyl)pyrrolidin-2-yl]cyclohexan-1-one is sourced from PubChem (CID 79549128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).