1-pyrrolidin-1-ylhexadeca-2,7-dien-10-yn-1-one

C20H31NO — CID 162896064

IUPAC1-pyrrolidin-1-ylhexadeca-2,7-dien-10-yn-1-one
SMILESCCCCCC#CCC=CCCCC=CC(=O)N1CCCC1
InChIInChI=1S/C20H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)21-18-15-16-19-21/h9-10,14,17H,2-5,8,11-13,15-16,18-19H2,1H3
InChIKeyDGNHWXGTSUFJLD-UHFFFAOYSA-N
MW301.47 g/mol
LogP4.87
Rot. Bonds9

About 1-pyrrolidin-1-ylhexadeca-2,7-dien-10-yn-1-one

1-pyrrolidin-1-ylhexadeca-2,7-dien-10-yn-1-one (PubChem CID 162896064) has the molecular formula C20H31NO and a molecular weight of 301.47 g/mol. Its IUPAC name is 1-pyrrolidin-1-ylhexadeca-2,7-dien-10-yn-1-one.

Molecular Properties

Compound Name1-pyrrolidin-1-ylhexadeca-2,7-dien-10-yn-1-one
PubChem CID162896064
Molecular FormulaC20H31NO
Molecular Weight301.47 g/mol
Exact Mass301.24
IUPAC Name1-pyrrolidin-1-ylhexadeca-2,7-dien-10-yn-1-one
SMILESCCCCCC#CCC=CCCCC=CC(=O)N1CCCC1
InChIInChI=1S/C20H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)21-18-15-16-19-21/h9-10,14,17H,2-5,8,11-13,15-16,18-19H2,1H3
InChIKeyDGNHWXGTSUFJLD-UHFFFAOYSA-N
XLogP4.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.47
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Sarmentine
CID 6440616
(2E,4E)-1-(Pyrrolidin-1-yl)dodeca-2,4-dien-1-one
CID 10999431
N-Arachidonylmaleimide
CID 25021164
(2E,4Z-Decadienoyl)pyrrolidine
CID 46935132
(2E,4E)-1-(Pyrrolidin-1-yl)tetradeca-2,4-dien-1-one
CID 10923868
1-[(2E,4E,6E)-2,4,6-dodecatrienoyl]pyrrolidine
CID 50994143
trans-2-Octadecenoic acid, pyrrolidide
CID 91705218
Pyrrolidine, 1-(1-oxo-2,4-octadecadienyl)-, (E,E)-
CID 10914594
1-Pyrrolidin-1-yldeca-2,4-dien-1-one
CID 157276
Pyrrolidine, 1-(1-oxo-2,4-eicosadienyl)-, (E,E)-
CID 10872138
N-2,4-Eicosadienoylpyrrolidin
CID 85296773
1-Icosa-5,8,11,14-tetraenylpyrrole-2,5-dione
CID 53394531

Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-ylhexadeca-2,7-dien-10-yn-1-one?
The IUPAC name of 1-pyrrolidin-1-ylhexadeca-2,7-dien-10-yn-1-one (CID 162896064) is 1-pyrrolidin-1-ylhexadeca-2,7-dien-10-yn-1-one.
What is the SMILES notation for 1-pyrrolidin-1-ylhexadeca-2,7-dien-10-yn-1-one?
The canonical SMILES for 1-pyrrolidin-1-ylhexadeca-2,7-dien-10-yn-1-one is CCCCCC#CCC=CCCCC=CC(=O)N1CCCC1.
What is the InChIKey of 1-pyrrolidin-1-ylhexadeca-2,7-dien-10-yn-1-one?
The InChIKey is DGNHWXGTSUFJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)21-18-15-16-19-21/h9-10,14,17H,2-5,8,11-13,15-16,18-19H2,1H3.
What are the key properties of 1-pyrrolidin-1-ylhexadeca-2,7-dien-10-yn-1-one?
1-pyrrolidin-1-ylhexadeca-2,7-dien-10-yn-1-one has a molecular weight of 301.47 g/mol, XLogP of 4.87, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-ylhexadeca-2,7-dien-10-yn-1-one is sourced from PubChem (CID 162896064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).