(4Z,7Z,10Z,13Z,16Z,19Z)-1-[3-(2-oxopropyl)pyrrol-1-yl]docosa-4,7,10,13,16,19-hexaen-1-one

C29H39NO2 — CID 121312567

IUPAC(4Z,7Z,10Z,13Z,16Z,19Z)-1-[3-(2-oxopropyl)pyrrol-1-yl]docosa-4,7,10,13,16,19-hexaen-1-one
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)n1ccc(CC(C)=O)c1
InChIInChI=1S/C29H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(32)30-24-23-28(26-30)25-27(2)31/h4-5,7-8,10-11,13-14,16-17,19-20,23-24,26H,3,6,9,12,15,18,21-22,25H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-
InChIKeyBKQTYNNLZLXLQX-JDPCYWKWSA-N
MW433.64 g/mol
LogP7.74
Rot. Bonds16

About (4Z,7Z,10Z,13Z,16Z,19Z)-1-[3-(2-oxopropyl)pyrrol-1-yl]docosa-4,7,10,13,16,19-hexaen-1-one

(4Z,7Z,10Z,13Z,16Z,19Z)-1-[3-(2-oxopropyl)pyrrol-1-yl]docosa-4,7,10,13,16,19-hexaen-1-one (PubChem CID 121312567) has the molecular formula C29H39NO2 and a molecular weight of 433.64 g/mol. Its IUPAC name is (4Z,7Z,10Z,13Z,16Z,19Z)-1-[3-(2-oxopropyl)pyrrol-1-yl]docosa-4,7,10,13,16,19-hexaen-1-one.

Molecular Properties

Compound Name(4Z,7Z,10Z,13Z,16Z,19Z)-1-[3-(2-oxopropyl)pyrrol-1-yl]docosa-4,7,10,13,16,19-hexaen-1-one
PubChem CID121312567
Molecular FormulaC29H39NO2
Molecular Weight433.64 g/mol
Exact Mass433.30
IUPAC Name(4Z,7Z,10Z,13Z,16Z,19Z)-1-[3-(2-oxopropyl)pyrrol-1-yl]docosa-4,7,10,13,16,19-hexaen-1-one
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)n1ccc(CC(C)=O)c1
InChIInChI=1S/C29H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(32)30-24-23-28(26-30)25-27(2)31/h4-5,7-8,10-11,13-14,16-17,19-20,23-24,26H,3,6,9,12,15,18,21-22,25H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-
InChIKeyBKQTYNNLZLXLQX-JDPCYWKWSA-N
XLogP7.74
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.64
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-1-[3-(2-oxopropyl)pyrrol-1-yl]docosa-4,7,10,13,16,19-hexaen-1-one?
The IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-1-[3-(2-oxopropyl)pyrrol-1-yl]docosa-4,7,10,13,16,19-hexaen-1-one (CID 121312567) is (4Z,7Z,10Z,13Z,16Z,19Z)-1-[3-(2-oxopropyl)pyrrol-1-yl]docosa-4,7,10,13,16,19-hexaen-1-one.
What is the SMILES notation for (4Z,7Z,10Z,13Z,16Z,19Z)-1-[3-(2-oxopropyl)pyrrol-1-yl]docosa-4,7,10,13,16,19-hexaen-1-one?
The canonical SMILES for (4Z,7Z,10Z,13Z,16Z,19Z)-1-[3-(2-oxopropyl)pyrrol-1-yl]docosa-4,7,10,13,16,19-hexaen-1-one is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)n1ccc(CC(C)=O)c1.
What is the InChIKey of (4Z,7Z,10Z,13Z,16Z,19Z)-1-[3-(2-oxopropyl)pyrrol-1-yl]docosa-4,7,10,13,16,19-hexaen-1-one?
The InChIKey is BKQTYNNLZLXLQX-JDPCYWKWSA-N. The full InChI is InChI=1S/C29H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(32)30-24-23-28(26-30)25-27(2)31/h4-5,7-8,10-11,13-14,16-17,19-20,23-24,26H,3,6,9,12,15,18,21-22,25H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-.
What are the key properties of (4Z,7Z,10Z,13Z,16Z,19Z)-1-[3-(2-oxopropyl)pyrrol-1-yl]docosa-4,7,10,13,16,19-hexaen-1-one?
(4Z,7Z,10Z,13Z,16Z,19Z)-1-[3-(2-oxopropyl)pyrrol-1-yl]docosa-4,7,10,13,16,19-hexaen-1-one has a molecular weight of 433.64 g/mol, XLogP of 7.74, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,7Z,10Z,13Z,16Z,19Z)-1-[3-(2-oxopropyl)pyrrol-1-yl]docosa-4,7,10,13,16,19-hexaen-1-one is sourced from PubChem (CID 121312567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).