ethane;1-[2-(ethoxymethyl)pyrrolidin-1-yl]hexadecan-1-one

C25H51NO2 — CID 156738237

IUPACethane;1-[2-(ethoxymethyl)pyrrolidin-1-yl]hexadecan-1-one
SMILESCC.CCCCCCCCCCCCCCCC(=O)N1CCCC1COCC
InChIInChI=1S/C23H45NO2.C2H6/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-23(25)24-20-17-18-22(24)21-26-4-2;1-2/h22H,3-21H2,1-2H3;1-2H3
InChIKeyBQUQSVQHZPWHLD-UHFFFAOYSA-N
MW397.69 g/mol
LogP7.52
Rot. Bonds17

About ethane;1-[2-(ethoxymethyl)pyrrolidin-1-yl]hexadecan-1-one

ethane;1-[2-(ethoxymethyl)pyrrolidin-1-yl]hexadecan-1-one (PubChem CID 156738237) has the molecular formula C25H51NO2 and a molecular weight of 397.69 g/mol. Its IUPAC name is ethane;1-[2-(ethoxymethyl)pyrrolidin-1-yl]hexadecan-1-one.

Molecular Properties

Compound Nameethane;1-[2-(ethoxymethyl)pyrrolidin-1-yl]hexadecan-1-one
PubChem CID156738237
Molecular FormulaC25H51NO2
Molecular Weight397.69 g/mol
Exact Mass397.39
IUPAC Nameethane;1-[2-(ethoxymethyl)pyrrolidin-1-yl]hexadecan-1-one
SMILESCC.CCCCCCCCCCCCCCCC(=O)N1CCCC1COCC
InChIInChI=1S/C23H45NO2.C2H6/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-23(25)24-20-17-18-22(24)21-26-4-2;1-2/h22H,3-21H2,1-2H3;1-2H3
InChIKeyBQUQSVQHZPWHLD-UHFFFAOYSA-N
XLogP7.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.69
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 ethane;1-[2-(ethoxymethyl)pyrrolidin-1-yl]hexadecan-1-one?
The IUPAC name of ethane;1-[2-(ethoxymethyl)pyrrolidin-1-yl]hexadecan-1-one (CID 156738237) is ethane;1-[2-(ethoxymethyl)pyrrolidin-1-yl]hexadecan-1-one.
What is the SMILES notation for ethane;1-[2-(ethoxymethyl)pyrrolidin-1-yl]hexadecan-1-one?
The canonical SMILES for ethane;1-[2-(ethoxymethyl)pyrrolidin-1-yl]hexadecan-1-one is CC.CCCCCCCCCCCCCCCC(=O)N1CCCC1COCC.
What is the InChIKey of ethane;1-[2-(ethoxymethyl)pyrrolidin-1-yl]hexadecan-1-one?
The InChIKey is BQUQSVQHZPWHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45NO2.C2H6/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-23(25)24-20-17-18-22(24)21-26-4-2;1-2/h22H,3-21H2,1-2H3;1-2H3.
What are the key properties of ethane;1-[2-(ethoxymethyl)pyrrolidin-1-yl]hexadecan-1-one?
ethane;1-[2-(ethoxymethyl)pyrrolidin-1-yl]hexadecan-1-one has a molecular weight of 397.69 g/mol, XLogP of 7.52, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[2-(ethoxymethyl)pyrrolidin-1-yl]hexadecan-1-one is sourced from PubChem (CID 156738237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).