(7Z,13Z,16Z)-1-pyrrolidin-1-yldocosa-7,13,16-trien-1-one

C26H45NO — CID 91705178

IUPAC(7Z,13Z,16Z)-1-pyrrolidin-1-yldocosa-7,13,16-trien-1-one
SMILESCCCCC/C=C\C/C=C\CCCC/C=C\CCCCCC(=O)N1CCCC1
InChIInChI=1S/C26H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26(28)27-24-21-22-25-27/h6-7,9-10,15-16H,2-5,8,11-14,17-25H2,1H3/b7-6-,10-9-,16-15-
InChIKeyYUTMTCKMYBNJRA-URZBRJKDSA-N
MW387.65 g/mol
LogP7.76
Rot. Bonds17

About (7Z,13Z,16Z)-1-pyrrolidin-1-yldocosa-7,13,16-trien-1-one

(7Z,13Z,16Z)-1-pyrrolidin-1-yldocosa-7,13,16-trien-1-one (PubChem CID 91705178) has the molecular formula C26H45NO and a molecular weight of 387.65 g/mol. Its IUPAC name is (7Z,13Z,16Z)-1-pyrrolidin-1-yldocosa-7,13,16-trien-1-one.

Molecular Properties

Compound Name(7Z,13Z,16Z)-1-pyrrolidin-1-yldocosa-7,13,16-trien-1-one
PubChem CID91705178
Molecular FormulaC26H45NO
Molecular Weight387.65 g/mol
Exact Mass387.35
IUPAC Name(7Z,13Z,16Z)-1-pyrrolidin-1-yldocosa-7,13,16-trien-1-one
SMILESCCCCC/C=C\C/C=C\CCCC/C=C\CCCCCC(=O)N1CCCC1
InChIInChI=1S/C26H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26(28)27-24-21-22-25-27/h6-7,9-10,15-16H,2-5,8,11-14,17-25H2,1H3/b7-6-,10-9-,16-15-
InChIKeyYUTMTCKMYBNJRA-URZBRJKDSA-N
XLogP7.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.65
LogP ≤ 57.76
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

(7Z,13Z)-1-pyrrolidin-1-yldocosa-7,13-dien-1-one
CID 91705104
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CID 574885
(8Z,12Z)-1-pyrrolidin-1-yloctadeca-8,12-dien-1-one
CID 91705036
(5Z,9Z,17Z)-1-pyrrolidin-1-ylhexacosa-5,9,17-trien-1-one
CID 91705242
1-pyrrolidin-1-ylhexadec-4-en-1-one
CID 163192567
1-(4-octadec-9-enoylpiperazin-1-yl)octadec-9-en-1-one
CID 54491403
1-pyrrolidin-1-ylheptadecan-1-one
CID 574649
(E)-1-(azocan-1-yl)dec-3-en-1-one
CID 71738791
(E)-1-(4,4-dimethylpiperazin-4-ium-1-yl)octadec-9-en-1-one
CID 5475226
(9Z,12Z)-1-(1,3-dihydroisoindol-2-yl)octadeca-9,12-dien-1-one
CID 155622619
1-(4-decanoyl-1,4-diazepan-1-yl)decan-1-one
CID 4155089
(E)-1-pyrrolidin-1-ylhexacos-19-en-17-yn-1-one
CID 91695427

Frequently Asked Questions

What is the IUPAC name of (7Z,13Z,16Z)-1-pyrrolidin-1-yldocosa-7,13,16-trien-1-one?
The IUPAC name of (7Z,13Z,16Z)-1-pyrrolidin-1-yldocosa-7,13,16-trien-1-one (CID 91705178) is (7Z,13Z,16Z)-1-pyrrolidin-1-yldocosa-7,13,16-trien-1-one.
What is the SMILES notation for (7Z,13Z,16Z)-1-pyrrolidin-1-yldocosa-7,13,16-trien-1-one?
The canonical SMILES for (7Z,13Z,16Z)-1-pyrrolidin-1-yldocosa-7,13,16-trien-1-one is CCCCC/C=C\C/C=C\CCCC/C=C\CCCCCC(=O)N1CCCC1.
What is the InChIKey of (7Z,13Z,16Z)-1-pyrrolidin-1-yldocosa-7,13,16-trien-1-one?
The InChIKey is YUTMTCKMYBNJRA-URZBRJKDSA-N. The full InChI is InChI=1S/C26H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26(28)27-24-21-22-25-27/h6-7,9-10,15-16H,2-5,8,11-14,17-25H2,1H3/b7-6-,10-9-,16-15-.
What are the key properties of (7Z,13Z,16Z)-1-pyrrolidin-1-yldocosa-7,13,16-trien-1-one?
(7Z,13Z,16Z)-1-pyrrolidin-1-yldocosa-7,13,16-trien-1-one has a molecular weight of 387.65 g/mol, XLogP of 7.76, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z,13Z,16Z)-1-pyrrolidin-1-yldocosa-7,13,16-trien-1-one is sourced from PubChem (CID 91705178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).