(9Z,12E)-1-pyrrolidin-1-yloctadeca-9,12-dien-1-one

C22H39NO — CID 71588898

IUPAC(9Z,12E)-1-pyrrolidin-1-yloctadeca-9,12-dien-1-one
SMILESCCCCC/C=C/C/C=C\CCCCCCCC(=O)N1CCCC1
InChIInChI=1S/C22H39NO/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/h6-7,9-10H,2-5,8,11-21H2,1H3/b7-6+,10-9-
InChIKeyRLJFUUUSNKIMQJ-KQHSAVHASA-N
MW333.56 g/mol
LogP6.42
Rot. Bonds14

About (9Z,12E)-1-pyrrolidin-1-yloctadeca-9,12-dien-1-one

(9Z,12E)-1-pyrrolidin-1-yloctadeca-9,12-dien-1-one (PubChem CID 71588898) has the molecular formula C22H39NO and a molecular weight of 333.56 g/mol. Its IUPAC name is (9Z,12E)-1-pyrrolidin-1-yloctadeca-9,12-dien-1-one.

Molecular Properties

Compound Name(9Z,12E)-1-pyrrolidin-1-yloctadeca-9,12-dien-1-one
PubChem CID71588898
Molecular FormulaC22H39NO
Molecular Weight333.56 g/mol
Exact Mass333.30
IUPAC Name(9Z,12E)-1-pyrrolidin-1-yloctadeca-9,12-dien-1-one
SMILESCCCCC/C=C/C/C=C\CCCCCCCC(=O)N1CCCC1
InChIInChI=1S/C22H39NO/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/h6-7,9-10H,2-5,8,11-21H2,1H3/b7-6+,10-9-
InChIKeyRLJFUUUSNKIMQJ-KQHSAVHASA-N
XLogP6.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.56
LogP ≤ 56.42
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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Frequently Asked Questions

What is the IUPAC name of (9Z,12E)-1-pyrrolidin-1-yloctadeca-9,12-dien-1-one?
The IUPAC name of (9Z,12E)-1-pyrrolidin-1-yloctadeca-9,12-dien-1-one (CID 71588898) is (9Z,12E)-1-pyrrolidin-1-yloctadeca-9,12-dien-1-one.
What is the SMILES notation for (9Z,12E)-1-pyrrolidin-1-yloctadeca-9,12-dien-1-one?
The canonical SMILES for (9Z,12E)-1-pyrrolidin-1-yloctadeca-9,12-dien-1-one is CCCCC/C=C/C/C=C\CCCCCCCC(=O)N1CCCC1.
What is the InChIKey of (9Z,12E)-1-pyrrolidin-1-yloctadeca-9,12-dien-1-one?
The InChIKey is RLJFUUUSNKIMQJ-KQHSAVHASA-N. The full InChI is InChI=1S/C22H39NO/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/h6-7,9-10H,2-5,8,11-21H2,1H3/b7-6+,10-9-.
What are the key properties of (9Z,12E)-1-pyrrolidin-1-yloctadeca-9,12-dien-1-one?
(9Z,12E)-1-pyrrolidin-1-yloctadeca-9,12-dien-1-one has a molecular weight of 333.56 g/mol, XLogP of 6.42, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12E)-1-pyrrolidin-1-yloctadeca-9,12-dien-1-one is sourced from PubChem (CID 71588898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).