(2R)-3-hydroxy-1,2-dimethyl-4-(13-methyltetradecanoyl)-2H-pyrrol-5-one

C21H37NO3 — CID 163021268

IUPAC(2R)-3-hydroxy-1,2-dimethyl-4-(13-methyltetradecanoyl)-2H-pyrrol-5-one
SMILESCC(C)CCCCCCCCCCCC(=O)C1=C(O)[C@@H](C)N(C)C1=O
InChIInChI=1S/C21H37NO3/c1-16(2)14-12-10-8-6-5-7-9-11-13-15-18(23)19-20(24)17(3)22(4)21(19)25/h16-17,24H,5-15H2,1-4H3/t17-/m1/s1
InChIKeyHYIKTXGQJQOZEO-QGZVFWFLSA-N
MW351.53 g/mol
LogP5.18
Rot. Bonds13

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

(2R)-3-hydroxy-1,2-dimethyl-4-(13-methyltetradecanoyl)-2H-pyrrol-5-one (PubChem CID 163021268) has the molecular formula C21H37NO3 and a molecular weight of 351.53 g/mol. Its IUPAC name is (2R)-3-hydroxy-1,2-dimethyl-4-(13-methyltetradecanoyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2R)-3-hydroxy-1,2-dimethyl-4-(13-methyltetradecanoyl)-2H-pyrrol-5-one
PubChem CID163021268
Molecular FormulaC21H37NO3
Molecular Weight351.53 g/mol
Exact Mass351.28
IUPAC Name(2R)-3-hydroxy-1,2-dimethyl-4-(13-methyltetradecanoyl)-2H-pyrrol-5-one
SMILESCC(C)CCCCCCCCCCCC(=O)C1=C(O)[C@@H](C)N(C)C1=O
InChIInChI=1S/C21H37NO3/c1-16(2)14-12-10-8-6-5-7-9-11-13-15-18(23)19-20(24)17(3)22(4)21(19)25/h16-17,24H,5-15H2,1-4H3/t17-/m1/s1
InChIKeyHYIKTXGQJQOZEO-QGZVFWFLSA-N
XLogP5.18
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.53
LogP ≤ 55.18
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'}

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Related Compounds

4-(10,13-dimethyltetradecanoyl)-3-hydroxy-1,2-dimethyl-2H-pyrrol-5-one
CID 163129201
(2R)-3-hydroxy-1,2-dimethyl-4-[(12S)-12-methyltetradecanoyl]-2H-pyrrol-5-one
CID 162881582
(3Z)-3-(1-hydroxy-13-methyltetradecylidene)-1-methylpyrrolidine-2,4-dione
CID 54676735
2-hydroxy-3-(7-methyloctanoyl)benzoic acid
CID 123502248
18-methyl-1-phenylnonadecan-1-one
CID 141198244
18-methylnonadecan-2-one
CID 90921447
2,16-dimethylheptadecan-6-one
CID 158111781
16-methylheptadecanoic acid
CID 87200881
8-methylnonan-2-one
CID 528744
(2,5-dioxopyrrol-1-yl) 7-methyloctanoate
CID 138576057
4-hydroxy-5-(hydroxymethyl)-3-(13-methyltetradecanoyl)-3H-furan-2-one
CID 21145936
4-methyl-5-(18-methyl-6-oxononadecyl)imidazolidin-2-one
CID 167640123

Frequently Asked Questions

What is the IUPAC name of (2R)-3-hydroxy-1,2-dimethyl-4-(13-methyltetradecanoyl)-2H-pyrrol-5-one?
The IUPAC name of (2R)-3-hydroxy-1,2-dimethyl-4-(13-methyltetradecanoyl)-2H-pyrrol-5-one (CID 163021268) is (2R)-3-hydroxy-1,2-dimethyl-4-(13-methyltetradecanoyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2R)-3-hydroxy-1,2-dimethyl-4-(13-methyltetradecanoyl)-2H-pyrrol-5-one?
The canonical SMILES for (2R)-3-hydroxy-1,2-dimethyl-4-(13-methyltetradecanoyl)-2H-pyrrol-5-one is CC(C)CCCCCCCCCCCC(=O)C1=C(O)[C@@H](C)N(C)C1=O.
What is the InChIKey of (2R)-3-hydroxy-1,2-dimethyl-4-(13-methyltetradecanoyl)-2H-pyrrol-5-one?
The InChIKey is HYIKTXGQJQOZEO-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H37NO3/c1-16(2)14-12-10-8-6-5-7-9-11-13-15-18(23)19-20(24)17(3)22(4)21(19)25/h16-17,24H,5-15H2,1-4H3/t17-/m1/s1.
What are the key properties of (2R)-3-hydroxy-1,2-dimethyl-4-(13-methyltetradecanoyl)-2H-pyrrol-5-one?
(2R)-3-hydroxy-1,2-dimethyl-4-(13-methyltetradecanoyl)-2H-pyrrol-5-one has a molecular weight of 351.53 g/mol, XLogP of 5.18, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-hydroxy-1,2-dimethyl-4-(13-methyltetradecanoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 163021268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).