1-methylpyrrolidin-2-one;2-octyldodecan-1-ol

C25H51NO2 — CID 162237507

IUPAC1-methylpyrrolidin-2-one;2-octyldodecan-1-ol
SMILESCCCCCCCCCCC(CO)CCCCCCCC.CN1CCCC1=O
InChIInChI=1S/C20H42O.C5H9NO/c1-3-5-7-9-11-12-14-16-18-20(19-21)17-15-13-10-8-6-4-2;1-6-4-2-3-5(6)7/h20-21H,3-19H2,1-2H3;2-4H2,1H3
InChIKeyZWGLEHPCBZZGTP-UHFFFAOYSA-N
MW397.69 g/mol
LogP7.11
Rot. Bonds17

About 1-methylpyrrolidin-2-one;2-octyldodecan-1-ol

1-methylpyrrolidin-2-one;2-octyldodecan-1-ol (PubChem CID 162237507) has the molecular formula C25H51NO2 and a molecular weight of 397.69 g/mol. Its IUPAC name is 1-methylpyrrolidin-2-one;2-octyldodecan-1-ol.

Molecular Properties

Compound Name1-methylpyrrolidin-2-one;2-octyldodecan-1-ol
PubChem CID162237507
Molecular FormulaC25H51NO2
Molecular Weight397.69 g/mol
Exact Mass397.39
IUPAC Name1-methylpyrrolidin-2-one;2-octyldodecan-1-ol
SMILESCCCCCCCCCCC(CO)CCCCCCCC.CN1CCCC1=O
InChIInChI=1S/C20H42O.C5H9NO/c1-3-5-7-9-11-12-14-16-18-20(19-21)17-15-13-10-8-6-4-2;1-6-4-2-3-5(6)7/h20-21H,3-19H2,1-2H3;2-4H2,1H3
InChIKeyZWGLEHPCBZZGTP-UHFFFAOYSA-N
XLogP7.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.69
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-methylpyrrolidin-2-one;2-octyldodecan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

hexane-1,1-diol;1-methylpyrrolidin-2-one
CID 175234334
1-methylpyrrolidin-2-one;propan-1-ol
CID 22151758
2-pentyldodecan-1-ol
CID 23125768
2-tridecylheptadecan-1-ol
CID 22598247
(2S)-2-hexyldodecan-1-ol
CID 73416467
2-hexyloctan-1-ol;2-pentylheptan-1-ol
CID 175595463
2-pentyltridecan-1-ol
CID 19896300
2-nonylundecan-1-ol
CID 14397092
1-dodecylpyrrolidin-2-one;1-ethylpyrrolidin-2-one;1-methylpyrrolidin-2-one
CID 157493291
2-butyloctan-1-ol;2-undecylpentadecan-1-ol
CID 160770857
ethanol;2-heptylnonan-1-ol
CID 122482877
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

Frequently Asked Questions

What is the IUPAC name of 1-methylpyrrolidin-2-one;2-octyldodecan-1-ol?
The IUPAC name of 1-methylpyrrolidin-2-one;2-octyldodecan-1-ol (CID 162237507) is 1-methylpyrrolidin-2-one;2-octyldodecan-1-ol.
What is the SMILES notation for 1-methylpyrrolidin-2-one;2-octyldodecan-1-ol?
The canonical SMILES for 1-methylpyrrolidin-2-one;2-octyldodecan-1-ol is CCCCCCCCCCC(CO)CCCCCCCC.CN1CCCC1=O.
What is the InChIKey of 1-methylpyrrolidin-2-one;2-octyldodecan-1-ol?
The InChIKey is ZWGLEHPCBZZGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O.C5H9NO/c1-3-5-7-9-11-12-14-16-18-20(19-21)17-15-13-10-8-6-4-2;1-6-4-2-3-5(6)7/h20-21H,3-19H2,1-2H3;2-4H2,1H3.
What are the key properties of 1-methylpyrrolidin-2-one;2-octyldodecan-1-ol?
1-methylpyrrolidin-2-one;2-octyldodecan-1-ol has a molecular weight of 397.69 g/mol, XLogP of 7.11, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpyrrolidin-2-one;2-octyldodecan-1-ol is sourced from PubChem (CID 162237507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).