4-(10,13-dimethyltetradecanoyl)-3-hydroxy-1,2-dimethyl-2H-pyrrol-5-one

C22H39NO3 — CID 163129201

IUPAC4-(10,13-dimethyltetradecanoyl)-3-hydroxy-1,2-dimethyl-2H-pyrrol-5-one
SMILESCC(C)CCC(C)CCCCCCCCC(=O)C1=C(O)C(C)N(C)C1=O
InChIInChI=1S/C22H39NO3/c1-16(2)14-15-17(3)12-10-8-6-7-9-11-13-19(24)20-21(25)18(4)23(5)22(20)26/h16-18,25H,6-15H2,1-5H3
InChIKeyJHPLDEGMZKFQTL-UHFFFAOYSA-N
MW365.56 g/mol
LogP5.42
Rot. Bonds13

About 4-(10,13-dimethyltetradecanoyl)-3-hydroxy-1,2-dimethyl-2H-pyrrol-5-one

4-(10,13-dimethyltetradecanoyl)-3-hydroxy-1,2-dimethyl-2H-pyrrol-5-one (PubChem CID 163129201) has the molecular formula C22H39NO3 and a molecular weight of 365.56 g/mol. Its IUPAC name is 4-(10,13-dimethyltetradecanoyl)-3-hydroxy-1,2-dimethyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-(10,13-dimethyltetradecanoyl)-3-hydroxy-1,2-dimethyl-2H-pyrrol-5-one
PubChem CID163129201
Molecular FormulaC22H39NO3
Molecular Weight365.56 g/mol
Exact Mass365.29
IUPAC Name4-(10,13-dimethyltetradecanoyl)-3-hydroxy-1,2-dimethyl-2H-pyrrol-5-one
SMILESCC(C)CCC(C)CCCCCCCCC(=O)C1=C(O)C(C)N(C)C1=O
InChIInChI=1S/C22H39NO3/c1-16(2)14-15-17(3)12-10-8-6-7-9-11-13-19(24)20-21(25)18(4)23(5)22(20)26/h16-18,25H,6-15H2,1-5H3
InChIKeyJHPLDEGMZKFQTL-UHFFFAOYSA-N
XLogP5.42
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.56
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 4-(10,13-dimethyltetradecanoyl)-3-hydroxy-1,2-dimethyl-2H-pyrrol-5-one 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

(2R)-3-hydroxy-1,2-dimethyl-4-(13-methyltetradecanoyl)-2H-pyrrol-5-one
CID 163021268
(2R)-3-hydroxy-1,2-dimethyl-4-[(12S)-12-methyltetradecanoyl]-2H-pyrrol-5-one
CID 162881582
3-hydroxy-2-(hydroxymethyl)-4-(11-methylpentadecanoyl)-2H-furan-5-one
CID 121434397
12,17-dimethyloctadecanoic acid
CID 123475021
8,12-dimethyltridecanoic acid
CID 101005175
11,15-dimethylhexadecanoic acid
CID 5282701
19-methylheptatriacontanedioic acid
CID 141009772
21-methyldotetracontanediamide
CID 87333254
8-methylhexadecanedioyl dichloride
CID 139686539
(3Z)-3-(1-hydroxy-13-methyltetradecylidene)-1-methylpyrrolidine-2,4-dione
CID 54676735
bis(2,5-dimethylhexyl) hexanedioate
CID 155755253
8,10-dimethylundecan-2-one
CID 90238828

Frequently Asked Questions

What is the IUPAC name of 4-(10,13-dimethyltetradecanoyl)-3-hydroxy-1,2-dimethyl-2H-pyrrol-5-one?
The IUPAC name of 4-(10,13-dimethyltetradecanoyl)-3-hydroxy-1,2-dimethyl-2H-pyrrol-5-one (CID 163129201) is 4-(10,13-dimethyltetradecanoyl)-3-hydroxy-1,2-dimethyl-2H-pyrrol-5-one.
What is the SMILES notation for 4-(10,13-dimethyltetradecanoyl)-3-hydroxy-1,2-dimethyl-2H-pyrrol-5-one?
The canonical SMILES for 4-(10,13-dimethyltetradecanoyl)-3-hydroxy-1,2-dimethyl-2H-pyrrol-5-one is CC(C)CCC(C)CCCCCCCCC(=O)C1=C(O)C(C)N(C)C1=O.
What is the InChIKey of 4-(10,13-dimethyltetradecanoyl)-3-hydroxy-1,2-dimethyl-2H-pyrrol-5-one?
The InChIKey is JHPLDEGMZKFQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO3/c1-16(2)14-15-17(3)12-10-8-6-7-9-11-13-19(24)20-21(25)18(4)23(5)22(20)26/h16-18,25H,6-15H2,1-5H3.
What are the key properties of 4-(10,13-dimethyltetradecanoyl)-3-hydroxy-1,2-dimethyl-2H-pyrrol-5-one?
4-(10,13-dimethyltetradecanoyl)-3-hydroxy-1,2-dimethyl-2H-pyrrol-5-one has a molecular weight of 365.56 g/mol, XLogP of 5.42, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10,13-dimethyltetradecanoyl)-3-hydroxy-1,2-dimethyl-2H-pyrrol-5-one is sourced from PubChem (CID 163129201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).