(2E,4E,12Z)-1-pyrrolidin-1-yloctadeca-2,4,12-trien-1-one

C22H37NO — CID 57338317

IUPAC(2E,4E,12Z)-1-pyrrolidin-1-yloctadeca-2,4,12-trien-1-one
SMILESCCCCC/C=C\CCCCCC/C=C/C=C/C(=O)N1CCCC1
InChIInChI=1S/C22H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(24)23-20-17-18-21-23/h6-7,14-16,19H,2-5,8-13,17-18,20-21H2,1H3/b7-6-,15-14+,19-16+
InChIKeyPKPKAHJVCCKKHL-GZHFRCKESA-N
MW331.54 g/mol
LogP6.20
Rot. Bonds13

About (2E,4E,12Z)-1-pyrrolidin-1-yloctadeca-2,4,12-trien-1-one

(2E,4E,12Z)-1-pyrrolidin-1-yloctadeca-2,4,12-trien-1-one (PubChem CID 57338317) has the molecular formula C22H37NO and a molecular weight of 331.54 g/mol. Its IUPAC name is (2E,4E,12Z)-1-pyrrolidin-1-yloctadeca-2,4,12-trien-1-one.

Molecular Properties

Compound Name(2E,4E,12Z)-1-pyrrolidin-1-yloctadeca-2,4,12-trien-1-one
PubChem CID57338317
Molecular FormulaC22H37NO
Molecular Weight331.54 g/mol
Exact Mass331.29
IUPAC Name(2E,4E,12Z)-1-pyrrolidin-1-yloctadeca-2,4,12-trien-1-one
SMILESCCCCC/C=C\CCCCCC/C=C/C=C/C(=O)N1CCCC1
InChIInChI=1S/C22H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(24)23-20-17-18-21-23/h6-7,14-16,19H,2-5,8-13,17-18,20-21H2,1H3/b7-6-,15-14+,19-16+
InChIKeyPKPKAHJVCCKKHL-GZHFRCKESA-N
XLogP6.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.54
LogP ≤ 56.20
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

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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 (2E,4E,12Z)-1-pyrrolidin-1-yloctadeca-2,4,12-trien-1-one?
The IUPAC name of (2E,4E,12Z)-1-pyrrolidin-1-yloctadeca-2,4,12-trien-1-one (CID 57338317) is (2E,4E,12Z)-1-pyrrolidin-1-yloctadeca-2,4,12-trien-1-one.
What is the SMILES notation for (2E,4E,12Z)-1-pyrrolidin-1-yloctadeca-2,4,12-trien-1-one?
The canonical SMILES for (2E,4E,12Z)-1-pyrrolidin-1-yloctadeca-2,4,12-trien-1-one is CCCCC/C=C\CCCCCC/C=C/C=C/C(=O)N1CCCC1.
What is the InChIKey of (2E,4E,12Z)-1-pyrrolidin-1-yloctadeca-2,4,12-trien-1-one?
The InChIKey is PKPKAHJVCCKKHL-GZHFRCKESA-N. The full InChI is InChI=1S/C22H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(24)23-20-17-18-21-23/h6-7,14-16,19H,2-5,8-13,17-18,20-21H2,1H3/b7-6-,15-14+,19-16+.
What are the key properties of (2E,4E,12Z)-1-pyrrolidin-1-yloctadeca-2,4,12-trien-1-one?
(2E,4E,12Z)-1-pyrrolidin-1-yloctadeca-2,4,12-trien-1-one has a molecular weight of 331.54 g/mol, XLogP of 6.20, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,12Z)-1-pyrrolidin-1-yloctadeca-2,4,12-trien-1-one is sourced from PubChem (CID 57338317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).