2-[1-[2-(3-methylbutoxy)ethyl]pyrrolidin-2-yl]cyclohexan-1-one

C17H31NO2 — CID 79546441

IUPAC2-[1-[2-(3-methylbutoxy)ethyl]pyrrolidin-2-yl]cyclohexan-1-one
SMILESCC(C)CCOCCN1CCCC1C1CCCCC1=O
InChIInChI=1S/C17H31NO2/c1-14(2)9-12-20-13-11-18-10-5-7-16(18)15-6-3-4-8-17(15)19/h14-16H,3-13H2,1-2H3
InChIKeyUNZLOZSIMYNIST-UHFFFAOYSA-N
MW281.44 g/mol
LogP3.27
Rot. Bonds7

About 2-[1-[2-(3-methylbutoxy)ethyl]pyrrolidin-2-yl]cyclohexan-1-one

2-[1-[2-(3-methylbutoxy)ethyl]pyrrolidin-2-yl]cyclohexan-1-one (PubChem CID 79546441) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is 2-[1-[2-(3-methylbutoxy)ethyl]pyrrolidin-2-yl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[1-[2-(3-methylbutoxy)ethyl]pyrrolidin-2-yl]cyclohexan-1-one
PubChem CID79546441
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Name2-[1-[2-(3-methylbutoxy)ethyl]pyrrolidin-2-yl]cyclohexan-1-one
SMILESCC(C)CCOCCN1CCCC1C1CCCCC1=O
InChIInChI=1S/C17H31NO2/c1-14(2)9-12-20-13-11-18-10-5-7-16(18)15-6-3-4-8-17(15)19/h14-16H,3-13H2,1-2H3
InChIKeyUNZLOZSIMYNIST-UHFFFAOYSA-N
XLogP3.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 53.27
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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Related Compounds

CID 103033774
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CID 79546690
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CID 79546693
CID 79546693
CID 60111136
CID 60111136
CID 158212840
CID 158212840
CID 170366511
CID 170366511
CID 13611361
CID 13611361
CID 14493907
CID 14493907
CID 55093531
CID 55093531
CID 55093679
CID 55093679
CID 55093725
CID 55093725
CID 55094261
CID 55094261

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3-methylbutoxy)ethyl]pyrrolidin-2-yl]cyclohexan-1-one?
The IUPAC name of 2-[1-[2-(3-methylbutoxy)ethyl]pyrrolidin-2-yl]cyclohexan-1-one (CID 79546441) is 2-[1-[2-(3-methylbutoxy)ethyl]pyrrolidin-2-yl]cyclohexan-1-one.
What is the SMILES notation for 2-[1-[2-(3-methylbutoxy)ethyl]pyrrolidin-2-yl]cyclohexan-1-one?
The canonical SMILES for 2-[1-[2-(3-methylbutoxy)ethyl]pyrrolidin-2-yl]cyclohexan-1-one is CC(C)CCOCCN1CCCC1C1CCCCC1=O.
What is the InChIKey of 2-[1-[2-(3-methylbutoxy)ethyl]pyrrolidin-2-yl]cyclohexan-1-one?
The InChIKey is UNZLOZSIMYNIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2/c1-14(2)9-12-20-13-11-18-10-5-7-16(18)15-6-3-4-8-17(15)19/h14-16H,3-13H2,1-2H3.
What are the key properties of 2-[1-[2-(3-methylbutoxy)ethyl]pyrrolidin-2-yl]cyclohexan-1-one?
2-[1-[2-(3-methylbutoxy)ethyl]pyrrolidin-2-yl]cyclohexan-1-one has a molecular weight of 281.44 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3-methylbutoxy)ethyl]pyrrolidin-2-yl]cyclohexan-1-one is sourced from PubChem (CID 79546441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).