1-dodecylpyrrolidin-2-one;1-ethylpyrrolidin-2-one;1-methylpyrrolidin-2-one

C27H51N3O3 — CID 157493291

IUPAC1-dodecylpyrrolidin-2-one;1-ethylpyrrolidin-2-one;1-methylpyrrolidin-2-one
SMILESCCCCCCCCCCCCN1CCCC1=O.CCN1CCCC1=O.CN1CCCC1=O
InChIInChI=1S/C16H31NO.C6H11NO.C5H9NO/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16(17)18;1-2-7-5-3-4-6(7)8;1-6-4-2-3-5(6)7/h2-15H2,1H3;2-5H2,1H3;2-4H2,1H3
InChIKeyBXNKHMHMPMUZII-UHFFFAOYSA-N
MW465.72 g/mol
LogP5.40
Rot. Bonds12

About 1-dodecylpyrrolidin-2-one;1-ethylpyrrolidin-2-one;1-methylpyrrolidin-2-one

1-dodecylpyrrolidin-2-one;1-ethylpyrrolidin-2-one;1-methylpyrrolidin-2-one (PubChem CID 157493291) has the molecular formula C27H51N3O3 and a molecular weight of 465.72 g/mol. Its IUPAC name is 1-dodecylpyrrolidin-2-one;1-ethylpyrrolidin-2-one;1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-dodecylpyrrolidin-2-one;1-ethylpyrrolidin-2-one;1-methylpyrrolidin-2-one
PubChem CID157493291
Molecular FormulaC27H51N3O3
Molecular Weight465.72 g/mol
Exact Mass465.39
IUPAC Name1-dodecylpyrrolidin-2-one;1-ethylpyrrolidin-2-one;1-methylpyrrolidin-2-one
SMILESCCCCCCCCCCCCN1CCCC1=O.CCN1CCCC1=O.CN1CCCC1=O
InChIInChI=1S/C16H31NO.C6H11NO.C5H9NO/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16(17)18;1-2-7-5-3-4-6(7)8;1-6-4-2-3-5(6)7/h2-15H2,1H3;2-5H2,1H3;2-4H2,1H3
InChIKeyBXNKHMHMPMUZII-UHFFFAOYSA-N
XLogP5.40
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.72
LogP ≤ 55.40
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

1-dodecylpyrrolidin-2-one
CID 70222371
1-hexylpyrrolidin-2-one
CID 158904818
1-decylpyrrolidin-2-one;1-dodecylpyrrolidin-2-one;1-heptylpyrrolidin-2-one;1-hexylpyrrolidin-2-one;1-methylazepan-2-one;1-nonylpyrrolidin-2-one;1-octylpyrrolidin-2-one;1-propylazepan-2-one
CID 173181742
butane-1-sulfonic acid;1-octylpyrrolidin-2-one
CID 174526304
trioctadecyl-[2-(2-oxopyrrolidin-1-yl)ethyl]azanium
CID 67875856
1-[(E)-octadec-9-enyl]azepan-2-one
CID 22476676
1-ethylpyrrolidin-2-one;hydrazine
CID 159147234
hexane-1,1-diol;1-methylpyrrolidin-2-one
CID 175234334
ethane;1-ethylpyrrolidin-2-one;methanethiol
CID 91355228
1-(22-hydroxydocosyl)pyrrolidin-2-one
CID 151557638
2-methylidene-1-nonylpyrrolidine
CID 70210485
1-methylpyrrolidin-2-one;2-octyldodecan-1-ol
CID 162237507

Frequently Asked Questions

What is the IUPAC name of 1-dodecylpyrrolidin-2-one;1-ethylpyrrolidin-2-one;1-methylpyrrolidin-2-one?
The IUPAC name of 1-dodecylpyrrolidin-2-one;1-ethylpyrrolidin-2-one;1-methylpyrrolidin-2-one (CID 157493291) is 1-dodecylpyrrolidin-2-one;1-ethylpyrrolidin-2-one;1-methylpyrrolidin-2-one.
What is the SMILES notation for 1-dodecylpyrrolidin-2-one;1-ethylpyrrolidin-2-one;1-methylpyrrolidin-2-one?
The canonical SMILES for 1-dodecylpyrrolidin-2-one;1-ethylpyrrolidin-2-one;1-methylpyrrolidin-2-one is CCCCCCCCCCCCN1CCCC1=O.CCN1CCCC1=O.CN1CCCC1=O.
What is the InChIKey of 1-dodecylpyrrolidin-2-one;1-ethylpyrrolidin-2-one;1-methylpyrrolidin-2-one?
The InChIKey is BXNKHMHMPMUZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO.C6H11NO.C5H9NO/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16(17)18;1-2-7-5-3-4-6(7)8;1-6-4-2-3-5(6)7/h2-15H2,1H3;2-5H2,1H3;2-4H2,1H3.
What are the key properties of 1-dodecylpyrrolidin-2-one;1-ethylpyrrolidin-2-one;1-methylpyrrolidin-2-one?
1-dodecylpyrrolidin-2-one;1-ethylpyrrolidin-2-one;1-methylpyrrolidin-2-one has a molecular weight of 465.72 g/mol, XLogP of 5.40, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecylpyrrolidin-2-one;1-ethylpyrrolidin-2-one;1-methylpyrrolidin-2-one is sourced from PubChem (CID 157493291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).