(5Z,9Z,17Z)-1-pyrrolidin-1-ylhexacosa-5,9,17-trien-1-one

C30H53NO — CID 91705242

IUPAC(5Z,9Z,17Z)-1-pyrrolidin-1-ylhexacosa-5,9,17-trien-1-one
SMILESCCCCCCCC/C=C\CCCCCC/C=C\CC/C=C\CCCC(=O)N1CCCC1
InChIInChI=1S/C30H53NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-30(32)31-28-25-26-29-31/h9-10,17-18,21-22H,2-8,11-16,19-20,23-29H2,1H3/b10-9-,18-17-,22-21-
InChIKeyFPRQCWHSDMKZIK-DSVTWUIQSA-N
MW443.76 g/mol
LogP9.32
Rot. Bonds21

About (5Z,9Z,17Z)-1-pyrrolidin-1-ylhexacosa-5,9,17-trien-1-one

(5Z,9Z,17Z)-1-pyrrolidin-1-ylhexacosa-5,9,17-trien-1-one (PubChem CID 91705242) has the molecular formula C30H53NO and a molecular weight of 443.76 g/mol. Its IUPAC name is (5Z,9Z,17Z)-1-pyrrolidin-1-ylhexacosa-5,9,17-trien-1-one.

Molecular Properties

Compound Name(5Z,9Z,17Z)-1-pyrrolidin-1-ylhexacosa-5,9,17-trien-1-one
PubChem CID91705242
Molecular FormulaC30H53NO
Molecular Weight443.76 g/mol
Exact Mass443.41
IUPAC Name(5Z,9Z,17Z)-1-pyrrolidin-1-ylhexacosa-5,9,17-trien-1-one
SMILESCCCCCCCC/C=C\CCCCCC/C=C\CC/C=C\CCCC(=O)N1CCCC1
InChIInChI=1S/C30H53NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-30(32)31-28-25-26-29-31/h9-10,17-18,21-22H,2-8,11-16,19-20,23-29H2,1H3/b10-9-,18-17-,22-21-
InChIKeyFPRQCWHSDMKZIK-DSVTWUIQSA-N
XLogP9.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.76
LogP ≤ 59.32
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'}

Analyze (5Z,9Z,17Z)-1-pyrrolidin-1-ylhexacosa-5,9,17-trien-1-one with MolForge

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Related Compounds

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1-pyrrolidin-1-yloctadec-6-en-1-one
CID 574885
1-pyrrolidin-1-ylhexadec-4-en-1-one
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(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
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1-pyrrolidin-1-ylheptadecan-1-one
CID 574649
(E)-1-(azocan-1-yl)dec-3-en-1-one
CID 71738791
hexyl (E)-7-oxo-7-pyrrolidin-1-ylhept-2-enoate
CID 102462004
(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
CID 4155089

Frequently Asked Questions

What is the IUPAC name of (5Z,9Z,17Z)-1-pyrrolidin-1-ylhexacosa-5,9,17-trien-1-one?
The IUPAC name of (5Z,9Z,17Z)-1-pyrrolidin-1-ylhexacosa-5,9,17-trien-1-one (CID 91705242) is (5Z,9Z,17Z)-1-pyrrolidin-1-ylhexacosa-5,9,17-trien-1-one.
What is the SMILES notation for (5Z,9Z,17Z)-1-pyrrolidin-1-ylhexacosa-5,9,17-trien-1-one?
The canonical SMILES for (5Z,9Z,17Z)-1-pyrrolidin-1-ylhexacosa-5,9,17-trien-1-one is CCCCCCCC/C=C\CCCCCC/C=C\CC/C=C\CCCC(=O)N1CCCC1.
What is the InChIKey of (5Z,9Z,17Z)-1-pyrrolidin-1-ylhexacosa-5,9,17-trien-1-one?
The InChIKey is FPRQCWHSDMKZIK-DSVTWUIQSA-N. The full InChI is InChI=1S/C30H53NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-30(32)31-28-25-26-29-31/h9-10,17-18,21-22H,2-8,11-16,19-20,23-29H2,1H3/b10-9-,18-17-,22-21-.
What are the key properties of (5Z,9Z,17Z)-1-pyrrolidin-1-ylhexacosa-5,9,17-trien-1-one?
(5Z,9Z,17Z)-1-pyrrolidin-1-ylhexacosa-5,9,17-trien-1-one has a molecular weight of 443.76 g/mol, XLogP of 9.32, 21 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,9Z,17Z)-1-pyrrolidin-1-ylhexacosa-5,9,17-trien-1-one is sourced from PubChem (CID 91705242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).