(2S)-3-methyl-1-[(2R)-2-methyloct-7-enoyl]-2-pentyl-2H-pyrrol-5-one

C19H31NO2 — CID 167628840

IUPAC(2S)-3-methyl-1-[(2R)-2-methyloct-7-enoyl]-2-pentyl-2H-pyrrol-5-one
SMILESC=CCCCC[C@@H](C)C(=O)N1C(=O)C=C(C)[C@@H]1CCCCC
InChIInChI=1S/C19H31NO2/c1-5-7-9-11-12-15(3)19(22)20-17(13-10-8-6-2)16(4)14-18(20)21/h5,14-15,17H,1,6-13H2,2-4H3/t15-,17+/m1/s1
InChIKeyVLWSBZPKFFJGSC-WBVHZDCISA-N
MW305.46 g/mol
LogP4.63
Rot. Bonds10

About (2S)-3-methyl-1-[(2R)-2-methyloct-7-enoyl]-2-pentyl-2H-pyrrol-5-one

(2S)-3-methyl-1-[(2R)-2-methyloct-7-enoyl]-2-pentyl-2H-pyrrol-5-one (PubChem CID 167628840) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is (2S)-3-methyl-1-[(2R)-2-methyloct-7-enoyl]-2-pentyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-3-methyl-1-[(2R)-2-methyloct-7-enoyl]-2-pentyl-2H-pyrrol-5-one
PubChem CID167628840
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Name(2S)-3-methyl-1-[(2R)-2-methyloct-7-enoyl]-2-pentyl-2H-pyrrol-5-one
SMILESC=CCCCC[C@@H](C)C(=O)N1C(=O)C=C(C)[C@@H]1CCCCC
InChIInChI=1S/C19H31NO2/c1-5-7-9-11-12-15(3)19(22)20-17(13-10-8-6-2)16(4)14-18(20)21/h5,14-15,17H,1,6-13H2,2-4H3/t15-,17+/m1/s1
InChIKeyVLWSBZPKFFJGSC-WBVHZDCISA-N
XLogP4.63
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.46
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-1-[(2R)-2-methyloct-7-enoyl]-2-pentyl-2H-pyrrol-5-one?
The IUPAC name of (2S)-3-methyl-1-[(2R)-2-methyloct-7-enoyl]-2-pentyl-2H-pyrrol-5-one (CID 167628840) is (2S)-3-methyl-1-[(2R)-2-methyloct-7-enoyl]-2-pentyl-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-3-methyl-1-[(2R)-2-methyloct-7-enoyl]-2-pentyl-2H-pyrrol-5-one?
The canonical SMILES for (2S)-3-methyl-1-[(2R)-2-methyloct-7-enoyl]-2-pentyl-2H-pyrrol-5-one is C=CCCCC[C@@H](C)C(=O)N1C(=O)C=C(C)[C@@H]1CCCCC.
What is the InChIKey of (2S)-3-methyl-1-[(2R)-2-methyloct-7-enoyl]-2-pentyl-2H-pyrrol-5-one?
The InChIKey is VLWSBZPKFFJGSC-WBVHZDCISA-N. The full InChI is InChI=1S/C19H31NO2/c1-5-7-9-11-12-15(3)19(22)20-17(13-10-8-6-2)16(4)14-18(20)21/h5,14-15,17H,1,6-13H2,2-4H3/t15-,17+/m1/s1.
What are the key properties of (2S)-3-methyl-1-[(2R)-2-methyloct-7-enoyl]-2-pentyl-2H-pyrrol-5-one?
(2S)-3-methyl-1-[(2R)-2-methyloct-7-enoyl]-2-pentyl-2H-pyrrol-5-one has a molecular weight of 305.46 g/mol, XLogP of 4.63, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-1-[(2R)-2-methyloct-7-enoyl]-2-pentyl-2H-pyrrol-5-one is sourced from PubChem (CID 167628840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).