1-ethenylpyrrolidin-2-one;2-methylidene-5-phenoxypentanoic acid

C18H23NO4 — CID 118870945

IUPAC1-ethenylpyrrolidin-2-one;2-methylidene-5-phenoxypentanoic acid
SMILESC=C(CCCOc1ccccc1)C(=O)O.C=CN1CCCC1=O
InChIInChI=1S/C12H14O3.C6H9NO/c1-10(12(13)14)6-5-9-15-11-7-3-2-4-8-11;1-2-7-5-3-4-6(7)8/h2-4,7-8H,1,5-6,9H2,(H,13,14);2H,1,3-5H2
InChIKeyTYZUIPORHUYPKL-UHFFFAOYSA-N
MW317.38 g/mol
LogP3.24
Rot. Bonds7

About 1-ethenylpyrrolidin-2-one;2-methylidene-5-phenoxypentanoic acid

1-ethenylpyrrolidin-2-one;2-methylidene-5-phenoxypentanoic acid (PubChem CID 118870945) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is 1-ethenylpyrrolidin-2-one;2-methylidene-5-phenoxypentanoic acid.

Molecular Properties

Compound Name1-ethenylpyrrolidin-2-one;2-methylidene-5-phenoxypentanoic acid
PubChem CID118870945
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name1-ethenylpyrrolidin-2-one;2-methylidene-5-phenoxypentanoic acid
SMILESC=C(CCCOc1ccccc1)C(=O)O.C=CN1CCCC1=O
InChIInChI=1S/C12H14O3.C6H9NO/c1-10(12(13)14)6-5-9-15-11-7-3-2-4-8-11;1-2-7-5-3-4-6(7)8/h2-4,7-8H,1,5-6,9H2,(H,13,14);2H,1,3-5H2
InChIKeyTYZUIPORHUYPKL-UHFFFAOYSA-N
XLogP3.24
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 53.24
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_1', 'substructure': 'N/A'}

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Related Compounds

2-methylidene-5-(3-phenoxypropoxy)pentanoic acid
CID 70178682
2-methylidene-9-phenoxynonanoic acid
CID 57103859
2-methylidene-5-[4-(2-phenylpropan-2-yl)phenoxy]pentanoic acid
CID 66823070
2-methylidene-9-(4-phenylphenoxy)nonanoic acid
CID 118914936
4-[4-(2-oxopyrrolidin-1-yl)phenoxy]butanoic acid
CID 43351519
4-butoxy-4-oxobut-2-enoic acid;1-ethenylpyrrolidin-2-one
CID 70589563
4-[3-(2-oxopyrrolidin-1-yl)phenoxy]butanoic acid
CID 43665961
but-3-enoic acid;ethenol;1-ethenylpyrrolidin-2-one
CID 69016110
1-ethenylpyrrolidin-2-one;5-methylbenzene-1,3-dicarboxylic acid
CID 159023833
1-ethenylpyrrolidin-2-one;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;methyl 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid)
CID 70559342
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
ethenyl 2-methylprop-2-enoate;1-ethenylpyrrolidin-2-one
CID 174989459

Frequently Asked Questions

What is the IUPAC name of 1-ethenylpyrrolidin-2-one;2-methylidene-5-phenoxypentanoic acid?
The IUPAC name of 1-ethenylpyrrolidin-2-one;2-methylidene-5-phenoxypentanoic acid (CID 118870945) is 1-ethenylpyrrolidin-2-one;2-methylidene-5-phenoxypentanoic acid.
What is the SMILES notation for 1-ethenylpyrrolidin-2-one;2-methylidene-5-phenoxypentanoic acid?
The canonical SMILES for 1-ethenylpyrrolidin-2-one;2-methylidene-5-phenoxypentanoic acid is C=C(CCCOc1ccccc1)C(=O)O.C=CN1CCCC1=O.
What is the InChIKey of 1-ethenylpyrrolidin-2-one;2-methylidene-5-phenoxypentanoic acid?
The InChIKey is TYZUIPORHUYPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3.C6H9NO/c1-10(12(13)14)6-5-9-15-11-7-3-2-4-8-11;1-2-7-5-3-4-6(7)8/h2-4,7-8H,1,5-6,9H2,(H,13,14);2H,1,3-5H2.
What are the key properties of 1-ethenylpyrrolidin-2-one;2-methylidene-5-phenoxypentanoic acid?
1-ethenylpyrrolidin-2-one;2-methylidene-5-phenoxypentanoic acid has a molecular weight of 317.38 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenylpyrrolidin-2-one;2-methylidene-5-phenoxypentanoic acid is sourced from PubChem (CID 118870945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).