1-methylpyrrolidin-2-one;2-propan-2-yltetradecanoic acid

C22H43NO3 — CID 70255902

IUPAC1-methylpyrrolidin-2-one;2-propan-2-yltetradecanoic acid
SMILESCCCCCCCCCCCCC(C(=O)O)C(C)C.CN1CCCC1=O
InChIInChI=1S/C17H34O2.C5H9NO/c1-4-5-6-7-8-9-10-11-12-13-14-16(15(2)3)17(18)19;1-6-4-2-3-5(6)7/h15-16H,4-14H2,1-3H3,(H,18,19);2-4H2,1H3
InChIKeyYEYPJFAGCCDWSD-UHFFFAOYSA-N
MW369.59 g/mol
LogP5.89
Rot. Bonds13

About 1-methylpyrrolidin-2-one;2-propan-2-yltetradecanoic acid

1-methylpyrrolidin-2-one;2-propan-2-yltetradecanoic acid (PubChem CID 70255902) has the molecular formula C22H43NO3 and a molecular weight of 369.59 g/mol. Its IUPAC name is 1-methylpyrrolidin-2-one;2-propan-2-yltetradecanoic acid.

Molecular Properties

Compound Name1-methylpyrrolidin-2-one;2-propan-2-yltetradecanoic acid
PubChem CID70255902
Molecular FormulaC22H43NO3
Molecular Weight369.59 g/mol
Exact Mass369.32
IUPAC Name1-methylpyrrolidin-2-one;2-propan-2-yltetradecanoic acid
SMILESCCCCCCCCCCCCC(C(=O)O)C(C)C.CN1CCCC1=O
InChIInChI=1S/C17H34O2.C5H9NO/c1-4-5-6-7-8-9-10-11-12-13-14-16(15(2)3)17(18)19;1-6-4-2-3-5(6)7/h15-16H,4-14H2,1-3H3,(H,18,19);2-4H2,1H3
InChIKeyYEYPJFAGCCDWSD-UHFFFAOYSA-N
XLogP5.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.59
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-(2-Octyl-5-oxopyrrolidin-1-yl)heptanoic acid
CID 85908399
(4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-octylpyrrolidine-3-carboxylic acid
CID 163670850
6-(3-Dodecyl-2,5-dioxopyrrolidin-1-yl)hexaneperoxoic acid
CID 14670200
6-(3-Dodecyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid
CID 19602341
2-(3-Dodecan-2-yl-2-oxopyrrolidin-1-yl)acetic acid
CID 19895319
2-(2-Oxo-3-tetradecan-2-ylpyrrolidin-1-yl)acetic acid
CID 19895325
2-(3-Hexadecan-2-yl-2-oxopyrrolidin-1-yl)acetic acid
CID 19895327
2-[2-(Dihexadecylamino)-2-oxoethyl]octadecanoic acid
CID 20376579
7-[4-(Hexylcarbamoyl)pyrrolidin-3-yl]heptanoic acid
CID 21516701
6-(3-Octyl-2,5-dioxopyrrolidin-1-yl)hexaneperoxoic acid
CID 23218963
1,4-Dibutyl-5-oxopyrrolidine-3-carboxylic acid
CID 54761688
4-Cyclopentyl-5-oxo-1-pentylpyrrolidine-3-carboxylic acid
CID 57880984

Frequently Asked Questions

What is the IUPAC name of 1-methylpyrrolidin-2-one;2-propan-2-yltetradecanoic acid?
The IUPAC name of 1-methylpyrrolidin-2-one;2-propan-2-yltetradecanoic acid (CID 70255902) is 1-methylpyrrolidin-2-one;2-propan-2-yltetradecanoic acid.
What is the SMILES notation for 1-methylpyrrolidin-2-one;2-propan-2-yltetradecanoic acid?
The canonical SMILES for 1-methylpyrrolidin-2-one;2-propan-2-yltetradecanoic acid is CCCCCCCCCCCCC(C(=O)O)C(C)C.CN1CCCC1=O.
What is the InChIKey of 1-methylpyrrolidin-2-one;2-propan-2-yltetradecanoic acid?
The InChIKey is YEYPJFAGCCDWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O2.C5H9NO/c1-4-5-6-7-8-9-10-11-12-13-14-16(15(2)3)17(18)19;1-6-4-2-3-5(6)7/h15-16H,4-14H2,1-3H3,(H,18,19);2-4H2,1H3.
What are the key properties of 1-methylpyrrolidin-2-one;2-propan-2-yltetradecanoic acid?
1-methylpyrrolidin-2-one;2-propan-2-yltetradecanoic acid has a molecular weight of 369.59 g/mol, XLogP of 5.89, 13 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-propan-2-yltetradecanoic acid is sourced from PubChem (CID 70255902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).