1-pyrrolidin-1-ylhexadec-4-en-1-one

C20H37NO — CID 163192567

IUPAC1-pyrrolidin-1-ylhexadec-4-en-1-one
SMILESCCCCCCCCCCCC=CCCC(=O)N1CCCC1
InChIInChI=1S/C20H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)21-18-15-16-19-21/h12-13H,2-11,14-19H2,1H3
InChIKeyNUVZRXFYBBDUJZ-UHFFFAOYSA-N
MW307.52 g/mol
LogP5.87
Rot. Bonds13

About 1-pyrrolidin-1-ylhexadec-4-en-1-one

1-pyrrolidin-1-ylhexadec-4-en-1-one (PubChem CID 163192567) has the molecular formula C20H37NO and a molecular weight of 307.52 g/mol. Its IUPAC name is 1-pyrrolidin-1-ylhexadec-4-en-1-one.

Molecular Properties

Compound Name1-pyrrolidin-1-ylhexadec-4-en-1-one
PubChem CID163192567
Molecular FormulaC20H37NO
Molecular Weight307.52 g/mol
Exact Mass307.29
IUPAC Name1-pyrrolidin-1-ylhexadec-4-en-1-one
SMILESCCCCCCCCCCCC=CCCC(=O)N1CCCC1
InChIInChI=1S/C20H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)21-18-15-16-19-21/h12-13H,2-11,14-19H2,1H3
InChIKeyNUVZRXFYBBDUJZ-UHFFFAOYSA-N
XLogP5.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.52
LogP ≤ 55.87
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'}

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Related Compounds

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CID 574885
(5Z,9Z,17Z)-1-pyrrolidin-1-ylhexacosa-5,9,17-trien-1-one
CID 91705242
(8Z,12Z)-1-pyrrolidin-1-yloctadeca-8,12-dien-1-one
CID 91705036
(7Z,13Z,16Z)-1-pyrrolidin-1-yldocosa-7,13,16-trien-1-one
CID 91705178
1-(4-octadec-9-enoylpiperazin-1-yl)octadec-9-en-1-one
CID 54491403
(E)-1-(azocan-1-yl)dec-3-en-1-one
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1-pyrrolidin-1-ylheptadecan-1-one
CID 574649
(E)-1-(4,4-dimethylpiperazin-4-ium-1-yl)octadec-9-en-1-one
CID 5475226
(E)-1-pyrrolidin-1-ylhexacos-19-en-17-yn-1-one
CID 91695427
1-(4-decanoyl-1,4-diazepan-1-yl)decan-1-one
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CID 46935133

Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-ylhexadec-4-en-1-one?
The IUPAC name of 1-pyrrolidin-1-ylhexadec-4-en-1-one (CID 163192567) is 1-pyrrolidin-1-ylhexadec-4-en-1-one.
What is the SMILES notation for 1-pyrrolidin-1-ylhexadec-4-en-1-one?
The canonical SMILES for 1-pyrrolidin-1-ylhexadec-4-en-1-one is CCCCCCCCCCCC=CCCC(=O)N1CCCC1.
What is the InChIKey of 1-pyrrolidin-1-ylhexadec-4-en-1-one?
The InChIKey is NUVZRXFYBBDUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)21-18-15-16-19-21/h12-13H,2-11,14-19H2,1H3.
What are the key properties of 1-pyrrolidin-1-ylhexadec-4-en-1-one?
1-pyrrolidin-1-ylhexadec-4-en-1-one has a molecular weight of 307.52 g/mol, XLogP of 5.87, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-ylhexadec-4-en-1-one is sourced from PubChem (CID 163192567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).