1-hexadeca-2,4,8,10,14-pentaenoylpyrrolidin-2-one

C20H27NO2 — CID 170990270

IUPAC1-hexadeca-2,4,8,10,14-pentaenoylpyrrolidin-2-one
SMILESCC=CCCC=CC=CCCC=CC=CC(=O)N1CCCC1=O
InChIInChI=1S/C20H27NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(22)21-18-15-17-20(21)23/h2-3,6-9,12-14,16H,4-5,10-11,15,17-18H2,1H3
InChIKeyJNDGMGJELQHSRP-UHFFFAOYSA-N
MW313.44 g/mol
LogP4.50
Rot. Bonds9

About 1-hexadeca-2,4,8,10,14-pentaenoylpyrrolidin-2-one

1-hexadeca-2,4,8,10,14-pentaenoylpyrrolidin-2-one (PubChem CID 170990270) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 1-hexadeca-2,4,8,10,14-pentaenoylpyrrolidin-2-one.

Molecular Properties

Compound Name1-hexadeca-2,4,8,10,14-pentaenoylpyrrolidin-2-one
PubChem CID170990270
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name1-hexadeca-2,4,8,10,14-pentaenoylpyrrolidin-2-one
SMILESCC=CCCC=CC=CCCC=CC=CC(=O)N1CCCC1=O
InChIInChI=1S/C20H27NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(22)21-18-15-17-20(21)23/h2-3,6-9,12-14,16H,4-5,10-11,15,17-18H2,1H3
InChIKeyJNDGMGJELQHSRP-UHFFFAOYSA-N
XLogP4.50
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 54.50
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hexadeca-2,4,8,10,14-pentaenoylpyrrolidin-2-one?
The IUPAC name of 1-hexadeca-2,4,8,10,14-pentaenoylpyrrolidin-2-one (CID 170990270) is 1-hexadeca-2,4,8,10,14-pentaenoylpyrrolidin-2-one.
What is the SMILES notation for 1-hexadeca-2,4,8,10,14-pentaenoylpyrrolidin-2-one?
The canonical SMILES for 1-hexadeca-2,4,8,10,14-pentaenoylpyrrolidin-2-one is CC=CCCC=CC=CCCC=CC=CC(=O)N1CCCC1=O.
What is the InChIKey of 1-hexadeca-2,4,8,10,14-pentaenoylpyrrolidin-2-one?
The InChIKey is JNDGMGJELQHSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(22)21-18-15-17-20(21)23/h2-3,6-9,12-14,16H,4-5,10-11,15,17-18H2,1H3.
What are the key properties of 1-hexadeca-2,4,8,10,14-pentaenoylpyrrolidin-2-one?
1-hexadeca-2,4,8,10,14-pentaenoylpyrrolidin-2-one has a molecular weight of 313.44 g/mol, XLogP of 4.50, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadeca-2,4,8,10,14-pentaenoylpyrrolidin-2-one is sourced from PubChem (CID 170990270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).