1-(2-hexoxypyrrolidin-1-yl)nonane-1,2-dione

C19H35NO3 — CID 58958746

IUPAC1-(2-hexoxypyrrolidin-1-yl)nonane-1,2-dione
SMILESCCCCCCCC(=O)C(=O)N1CCCC1OCCCCCC
InChIInChI=1S/C19H35NO3/c1-3-5-7-9-10-13-17(21)19(22)20-15-12-14-18(20)23-16-11-8-6-4-2/h18H,3-16H2,1-2H3
InChIKeyZSPFDFFHJUVBMK-UHFFFAOYSA-N
MW325.49 g/mol
LogP4.46
Rot. Bonds13

About 1-(2-hexoxypyrrolidin-1-yl)nonane-1,2-dione

1-(2-hexoxypyrrolidin-1-yl)nonane-1,2-dione (PubChem CID 58958746) has the molecular formula C19H35NO3 and a molecular weight of 325.49 g/mol. Its IUPAC name is 1-(2-hexoxypyrrolidin-1-yl)nonane-1,2-dione.

Molecular Properties

Compound Name1-(2-hexoxypyrrolidin-1-yl)nonane-1,2-dione
PubChem CID58958746
Molecular FormulaC19H35NO3
Molecular Weight325.49 g/mol
Exact Mass325.26
IUPAC Name1-(2-hexoxypyrrolidin-1-yl)nonane-1,2-dione
SMILESCCCCCCCC(=O)C(=O)N1CCCC1OCCCCCC
InChIInChI=1S/C19H35NO3/c1-3-5-7-9-10-13-17(21)19(22)20-15-12-14-18(20)23-16-11-8-6-4-2/h18H,3-16H2,1-2H3
InChIKeyZSPFDFFHJUVBMK-UHFFFAOYSA-N
XLogP4.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.49
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[8-(3-Octyl-2-oxiranyl)octanoyl]pyrrolidine
CID 558103
1-[5-(3-Undecyl-2-oxiranyl)pentanoyl]pyrrolidine
CID 574711
1-(2-Ethoxypyrrolidin-1-yl)heptane-1,2-dione
CID 58958709
1-(2-Butoxypyrrolidin-1-yl)-2-cyclohexylethane-1,2-dione
CID 58958711
1-Cyclopentyl-2-(2-pentoxypyrrolidin-1-yl)ethane-1,2-dione
CID 58958718
2-Nonyl-3-octanoyl-1,3-oxazolidin-5-one
CID 177182632

Frequently Asked Questions

What is the IUPAC name of 1-(2-hexoxypyrrolidin-1-yl)nonane-1,2-dione?
The IUPAC name of 1-(2-hexoxypyrrolidin-1-yl)nonane-1,2-dione (CID 58958746) is 1-(2-hexoxypyrrolidin-1-yl)nonane-1,2-dione.
What is the SMILES notation for 1-(2-hexoxypyrrolidin-1-yl)nonane-1,2-dione?
The canonical SMILES for 1-(2-hexoxypyrrolidin-1-yl)nonane-1,2-dione is CCCCCCCC(=O)C(=O)N1CCCC1OCCCCCC.
What is the InChIKey of 1-(2-hexoxypyrrolidin-1-yl)nonane-1,2-dione?
The InChIKey is ZSPFDFFHJUVBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO3/c1-3-5-7-9-10-13-17(21)19(22)20-15-12-14-18(20)23-16-11-8-6-4-2/h18H,3-16H2,1-2H3.
What are the key properties of 1-(2-hexoxypyrrolidin-1-yl)nonane-1,2-dione?
1-(2-hexoxypyrrolidin-1-yl)nonane-1,2-dione has a molecular weight of 325.49 g/mol, XLogP of 4.46, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hexoxypyrrolidin-1-yl)nonane-1,2-dione is sourced from PubChem (CID 58958746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).