(3Z,6Z,9Z,12Z,15Z,18Z)-22-bromodocosa-3,6,9,12,15,18-hexaene

C22H33Br — CID 58559571

IUPAC(3Z,6Z,9Z,12Z,15Z,18Z)-22-bromodocosa-3,6,9,12,15,18-hexaene
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCBr
InChIInChI=1S/C22H33Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-22H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
InChIKeyAQJHAISMPGUJPD-KUBAVDMBSA-N
MW377.41 g/mol
LogP7.86
Rot. Bonds14

About (3Z,6Z,9Z,12Z,15Z,18Z)-22-bromodocosa-3,6,9,12,15,18-hexaene

(3Z,6Z,9Z,12Z,15Z,18Z)-22-bromodocosa-3,6,9,12,15,18-hexaene (PubChem CID 58559571) has the molecular formula C22H33Br and a molecular weight of 377.41 g/mol. Its IUPAC name is (3Z,6Z,9Z,12Z,15Z,18Z)-22-bromodocosa-3,6,9,12,15,18-hexaene.

Molecular Properties

Compound Name(3Z,6Z,9Z,12Z,15Z,18Z)-22-bromodocosa-3,6,9,12,15,18-hexaene
PubChem CID58559571
Molecular FormulaC22H33Br
Molecular Weight377.41 g/mol
Exact Mass376.18
IUPAC Name(3Z,6Z,9Z,12Z,15Z,18Z)-22-bromodocosa-3,6,9,12,15,18-hexaene
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCBr
InChIInChI=1S/C22H33Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-22H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
InChIKeyAQJHAISMPGUJPD-KUBAVDMBSA-N
XLogP7.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.41
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,6Z,9Z,12Z,15Z,18Z)-22-bromodocosa-3,6,9,12,15,18-hexaene?
The IUPAC name of (3Z,6Z,9Z,12Z,15Z,18Z)-22-bromodocosa-3,6,9,12,15,18-hexaene (CID 58559571) is (3Z,6Z,9Z,12Z,15Z,18Z)-22-bromodocosa-3,6,9,12,15,18-hexaene.
What is the SMILES notation for (3Z,6Z,9Z,12Z,15Z,18Z)-22-bromodocosa-3,6,9,12,15,18-hexaene?
The canonical SMILES for (3Z,6Z,9Z,12Z,15Z,18Z)-22-bromodocosa-3,6,9,12,15,18-hexaene is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCBr.
What is the InChIKey of (3Z,6Z,9Z,12Z,15Z,18Z)-22-bromodocosa-3,6,9,12,15,18-hexaene?
The InChIKey is AQJHAISMPGUJPD-KUBAVDMBSA-N. The full InChI is InChI=1S/C22H33Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-22H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-.
What are the key properties of (3Z,6Z,9Z,12Z,15Z,18Z)-22-bromodocosa-3,6,9,12,15,18-hexaene?
(3Z,6Z,9Z,12Z,15Z,18Z)-22-bromodocosa-3,6,9,12,15,18-hexaene has a molecular weight of 377.41 g/mol, XLogP of 7.86, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6Z,9Z,12Z,15Z,18Z)-22-bromodocosa-3,6,9,12,15,18-hexaene is sourced from PubChem (CID 58559571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).