1-pyrrolidin-1-ylicosa-2,4,14-trien-1-one

C24H41NO — CID 76515599

IUPAC1-pyrrolidin-1-ylicosa-2,4,14-trien-1-one
SMILESCCCCCC=CCCCCCCCCC=CC=CC(=O)N1CCCC1
InChIInChI=1S/C24H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(26)25-22-19-20-23-25/h6-7,16-18,21H,2-5,8-15,19-20,22-23H2,1H3
InChIKeyQOWSNXWKDAPYSC-UHFFFAOYSA-N
MW359.60 g/mol
LogP6.98
Rot. Bonds15

About 1-pyrrolidin-1-ylicosa-2,4,14-trien-1-one

1-pyrrolidin-1-ylicosa-2,4,14-trien-1-one (PubChem CID 76515599) has the molecular formula C24H41NO and a molecular weight of 359.60 g/mol. Its IUPAC name is 1-pyrrolidin-1-ylicosa-2,4,14-trien-1-one.

Molecular Properties

Compound Name1-pyrrolidin-1-ylicosa-2,4,14-trien-1-one
PubChem CID76515599
Molecular FormulaC24H41NO
Molecular Weight359.60 g/mol
Exact Mass359.32
IUPAC Name1-pyrrolidin-1-ylicosa-2,4,14-trien-1-one
SMILESCCCCCC=CCCCCCCCCC=CC=CC(=O)N1CCCC1
InChIInChI=1S/C24H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(26)25-22-19-20-23-25/h6-7,16-18,21H,2-5,8-15,19-20,22-23H2,1H3
InChIKeyQOWSNXWKDAPYSC-UHFFFAOYSA-N
XLogP6.98
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.60
LogP ≤ 56.98
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4E,12Z)-1-pyrrolidin-1-yloctadeca-2,4,12-trien-1-one
CID 57338317
(E)-1-(azepan-1-yl)dec-2-en-1-one
CID 46935133
1-(azepan-1-yl)dec-2-en-1-one
CID 66769739
(E)-1-piperidin-1-yltridec-2-en-1-one
CID 102388697
(5Z,9Z,17Z)-1-pyrrolidin-1-ylhexacosa-5,9,17-trien-1-one
CID 91705242
1-pyrrolidin-1-yloctadec-6-en-1-one
CID 574885
(7Z,13Z)-1-pyrrolidin-1-yldocosa-7,13-dien-1-one
CID 91705104
1-piperidin-1-yldeca-2,4,8-trien-1-one
CID 163073268
1-pyrrolidin-1-ylhexadec-4-en-1-one
CID 163192567
(8Z,12Z)-1-pyrrolidin-1-yloctadeca-8,12-dien-1-one
CID 91705036
(E)-1-(azocan-1-yl)dec-3-en-1-one
CID 71738791
(2E,4E,12Z)-1-cyclohexyloctadeca-2,4,12-trien-1-one
CID 89061533

Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-ylicosa-2,4,14-trien-1-one?
The IUPAC name of 1-pyrrolidin-1-ylicosa-2,4,14-trien-1-one (CID 76515599) is 1-pyrrolidin-1-ylicosa-2,4,14-trien-1-one.
What is the SMILES notation for 1-pyrrolidin-1-ylicosa-2,4,14-trien-1-one?
The canonical SMILES for 1-pyrrolidin-1-ylicosa-2,4,14-trien-1-one is CCCCCC=CCCCCCCCCC=CC=CC(=O)N1CCCC1.
What is the InChIKey of 1-pyrrolidin-1-ylicosa-2,4,14-trien-1-one?
The InChIKey is QOWSNXWKDAPYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(26)25-22-19-20-23-25/h6-7,16-18,21H,2-5,8-15,19-20,22-23H2,1H3.
What are the key properties of 1-pyrrolidin-1-ylicosa-2,4,14-trien-1-one?
1-pyrrolidin-1-ylicosa-2,4,14-trien-1-one has a molecular weight of 359.60 g/mol, XLogP of 6.98, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-ylicosa-2,4,14-trien-1-one is sourced from PubChem (CID 76515599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).