1-pyrrolidin-1-yltetradeca-2,4,12-trien-8,10-diyn-1-one

C18H21NO — CID 163026154

IUPAC1-pyrrolidin-1-yltetradeca-2,4,12-trien-8,10-diyn-1-one
SMILESCC=CC#CC#CCCC=CC=CC(=O)N1CCCC1
InChIInChI=1S/C18H21NO/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(20)19-16-13-14-17-19/h2-3,10-12,15H,8-9,13-14,16-17H2,1H3
InChIKeyXKCLCATWJFCVNH-UHFFFAOYSA-N
MW267.37 g/mol
LogP3.08
Rot. Bonds4

About 1-pyrrolidin-1-yltetradeca-2,4,12-trien-8,10-diyn-1-one

1-pyrrolidin-1-yltetradeca-2,4,12-trien-8,10-diyn-1-one (PubChem CID 163026154) has the molecular formula C18H21NO and a molecular weight of 267.37 g/mol. Its IUPAC name is 1-pyrrolidin-1-yltetradeca-2,4,12-trien-8,10-diyn-1-one.

Molecular Properties

Compound Name1-pyrrolidin-1-yltetradeca-2,4,12-trien-8,10-diyn-1-one
PubChem CID163026154
Molecular FormulaC18H21NO
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC Name1-pyrrolidin-1-yltetradeca-2,4,12-trien-8,10-diyn-1-one
SMILESCC=CC#CC#CCCC=CC=CC(=O)N1CCCC1
InChIInChI=1S/C18H21NO/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(20)19-16-13-14-17-19/h2-3,10-12,15H,8-9,13-14,16-17H2,1H3
InChIKeyXKCLCATWJFCVNH-UHFFFAOYSA-N
XLogP3.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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
(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
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
2,4-Undecadiene-8,10-diynoic acid 2,3-dehydropiperidide
CID 131751446
1-Pyrrolidin-1-yldodeca-2,4-dien-1-one
CID 85361471
(2E,4E)-5,9-dimethyl-1-pyrrolidin-1-yldeca-2,4,8-trien-1-one
CID 44561466

Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-yltetradeca-2,4,12-trien-8,10-diyn-1-one?
The IUPAC name of 1-pyrrolidin-1-yltetradeca-2,4,12-trien-8,10-diyn-1-one (CID 163026154) is 1-pyrrolidin-1-yltetradeca-2,4,12-trien-8,10-diyn-1-one.
What is the SMILES notation for 1-pyrrolidin-1-yltetradeca-2,4,12-trien-8,10-diyn-1-one?
The canonical SMILES for 1-pyrrolidin-1-yltetradeca-2,4,12-trien-8,10-diyn-1-one is CC=CC#CC#CCCC=CC=CC(=O)N1CCCC1.
What is the InChIKey of 1-pyrrolidin-1-yltetradeca-2,4,12-trien-8,10-diyn-1-one?
The InChIKey is XKCLCATWJFCVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(20)19-16-13-14-17-19/h2-3,10-12,15H,8-9,13-14,16-17H2,1H3.
What are the key properties of 1-pyrrolidin-1-yltetradeca-2,4,12-trien-8,10-diyn-1-one?
1-pyrrolidin-1-yltetradeca-2,4,12-trien-8,10-diyn-1-one has a molecular weight of 267.37 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-yltetradeca-2,4,12-trien-8,10-diyn-1-one is sourced from PubChem (CID 163026154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).