1-ethenylpyrrolidin-2-one;5-ethoxycarbonyl-2-methylhexa-2,5-dienoic acid

C16H23NO5 — CID 66850077

IUPAC1-ethenylpyrrolidin-2-one;5-ethoxycarbonyl-2-methylhexa-2,5-dienoic acid
SMILESC=C(CC=C(C)C(=O)O)C(=O)OCC.C=CN1CCCC1=O
InChIInChI=1S/C10H14O4.C6H9NO/c1-4-14-10(13)8(3)6-5-7(2)9(11)12;1-2-7-5-3-4-6(7)8/h5H,3-4,6H2,1-2H3,(H,11,12);2H,1,3-5H2
InChIKeyKUHWRDTUQKPEMM-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.28
Rot. Bonds6

About 1-ethenylpyrrolidin-2-one;5-ethoxycarbonyl-2-methylhexa-2,5-dienoic acid

1-ethenylpyrrolidin-2-one;5-ethoxycarbonyl-2-methylhexa-2,5-dienoic acid (PubChem CID 66850077) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is 1-ethenylpyrrolidin-2-one;5-ethoxycarbonyl-2-methylhexa-2,5-dienoic acid.

Molecular Properties

Compound Name1-ethenylpyrrolidin-2-one;5-ethoxycarbonyl-2-methylhexa-2,5-dienoic acid
PubChem CID66850077
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name1-ethenylpyrrolidin-2-one;5-ethoxycarbonyl-2-methylhexa-2,5-dienoic acid
SMILESC=C(CC=C(C)C(=O)O)C(=O)OCC.C=CN1CCCC1=O
InChIInChI=1S/C10H14O4.C6H9NO/c1-4-14-10(13)8(3)6-5-7(2)9(11)12;1-2-7-5-3-4-6(7)8/h5H,3-4,6H2,1-2H3,(H,11,12);2H,1,3-5H2
InChIKeyKUHWRDTUQKPEMM-UHFFFAOYSA-N
XLogP2.28
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethenylpyrrolidin-2-one;5-ethoxycarbonyl-2-methylhexa-2,5-dienoic acid?
The IUPAC name of 1-ethenylpyrrolidin-2-one;5-ethoxycarbonyl-2-methylhexa-2,5-dienoic acid (CID 66850077) is 1-ethenylpyrrolidin-2-one;5-ethoxycarbonyl-2-methylhexa-2,5-dienoic acid.
What is the SMILES notation for 1-ethenylpyrrolidin-2-one;5-ethoxycarbonyl-2-methylhexa-2,5-dienoic acid?
The canonical SMILES for 1-ethenylpyrrolidin-2-one;5-ethoxycarbonyl-2-methylhexa-2,5-dienoic acid is C=C(CC=C(C)C(=O)O)C(=O)OCC.C=CN1CCCC1=O.
What is the InChIKey of 1-ethenylpyrrolidin-2-one;5-ethoxycarbonyl-2-methylhexa-2,5-dienoic acid?
The InChIKey is KUHWRDTUQKPEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4.C6H9NO/c1-4-14-10(13)8(3)6-5-7(2)9(11)12;1-2-7-5-3-4-6(7)8/h5H,3-4,6H2,1-2H3,(H,11,12);2H,1,3-5H2.
What are the key properties of 1-ethenylpyrrolidin-2-one;5-ethoxycarbonyl-2-methylhexa-2,5-dienoic acid?
1-ethenylpyrrolidin-2-one;5-ethoxycarbonyl-2-methylhexa-2,5-dienoic acid has a molecular weight of 309.36 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenylpyrrolidin-2-one;5-ethoxycarbonyl-2-methylhexa-2,5-dienoic acid is sourced from PubChem (CID 66850077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).