8-(2-hexylcyclopropyl)-1-pyrrolidin-1-yloctan-1-one

C21H39NO — CID 574890

IUPAC8-(2-hexylcyclopropyl)-1-pyrrolidin-1-yloctan-1-one
SMILESCCCCCCC1CC1CCCCCCCC(=O)N1CCCC1
InChIInChI=1S/C21H39NO/c1-2-3-4-8-13-19-18-20(19)14-9-6-5-7-10-15-21(23)22-16-11-12-17-22/h19-20H,2-18H2,1H3
InChIKeyVBUNMAPAHUDPKO-UHFFFAOYSA-N
MW321.55 g/mol
LogP5.95
Rot. Bonds13

About 8-(2-hexylcyclopropyl)-1-pyrrolidin-1-yloctan-1-one

8-(2-hexylcyclopropyl)-1-pyrrolidin-1-yloctan-1-one (PubChem CID 574890) has the molecular formula C21H39NO and a molecular weight of 321.55 g/mol. Its IUPAC name is 8-(2-hexylcyclopropyl)-1-pyrrolidin-1-yloctan-1-one.

Molecular Properties

Compound Name8-(2-hexylcyclopropyl)-1-pyrrolidin-1-yloctan-1-one
PubChem CID574890
Molecular FormulaC21H39NO
Molecular Weight321.55 g/mol
Exact Mass321.30
IUPAC Name8-(2-hexylcyclopropyl)-1-pyrrolidin-1-yloctan-1-one
SMILESCCCCCCC1CC1CCCCCCCC(=O)N1CCCC1
InChIInChI=1S/C21H39NO/c1-2-3-4-8-13-19-18-20(19)14-9-6-5-7-10-15-21(23)22-16-11-12-17-22/h19-20H,2-18H2,1H3
InChIKeyVBUNMAPAHUDPKO-UHFFFAOYSA-N
XLogP5.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.55
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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11-(2-hexylcyclopropyl)undecan-2-one
CID 20746928
1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one
CID 550164
6-(azepan-1-yl)-6-oxohexanamide;dodecane
CID 174982677
(7Z,13Z)-1-pyrrolidin-1-yldocosa-7,13-dien-1-one
CID 91705104
1-pyrrolidin-1-yloctadec-6-en-1-one
CID 574885
8-[(1R,2S)-2-hexylcyclopropyl]octanoic acid
CID 14345320
10-[(1R,2S)-2-hexylcyclopropyl]decanamide
CID 90478669
9-methyl-1-pyrrolidin-1-yltetradecan-1-one
CID 91705079
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CID 91705036

Frequently Asked Questions

What is the IUPAC name of 8-(2-hexylcyclopropyl)-1-pyrrolidin-1-yloctan-1-one?
The IUPAC name of 8-(2-hexylcyclopropyl)-1-pyrrolidin-1-yloctan-1-one (CID 574890) is 8-(2-hexylcyclopropyl)-1-pyrrolidin-1-yloctan-1-one.
What is the SMILES notation for 8-(2-hexylcyclopropyl)-1-pyrrolidin-1-yloctan-1-one?
The canonical SMILES for 8-(2-hexylcyclopropyl)-1-pyrrolidin-1-yloctan-1-one is CCCCCCC1CC1CCCCCCCC(=O)N1CCCC1.
What is the InChIKey of 8-(2-hexylcyclopropyl)-1-pyrrolidin-1-yloctan-1-one?
The InChIKey is VBUNMAPAHUDPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO/c1-2-3-4-8-13-19-18-20(19)14-9-6-5-7-10-15-21(23)22-16-11-12-17-22/h19-20H,2-18H2,1H3.
What are the key properties of 8-(2-hexylcyclopropyl)-1-pyrrolidin-1-yloctan-1-one?
8-(2-hexylcyclopropyl)-1-pyrrolidin-1-yloctan-1-one has a molecular weight of 321.55 g/mol, XLogP of 5.95, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-hexylcyclopropyl)-1-pyrrolidin-1-yloctan-1-one is sourced from PubChem (CID 574890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).