(3Z,6Z,9Z,12Z,15Z,18Z)-1-bromodocosa-3,6,9,12,15,18-hexaene

C22H33Br — CID 87991244

IUPAC(3Z,6Z,9Z,12Z,15Z,18Z)-1-bromodocosa-3,6,9,12,15,18-hexaene
SMILESCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCBr
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/h4-5,7-8,10-11,13-14,16-17,19-20H,2-3,6,9,12,15,18,21-22H2,1H3/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-
InChIKeyHBGHULZHPAVBJU-JDPCYWKWSA-N
MW377.40 g/mol
LogP8.00
Rot. Bonds14

About (3Z,6Z,9Z,12Z,15Z,18Z)-1-bromodocosa-3,6,9,12,15,18-hexaene

(3Z,6Z,9Z,12Z,15Z,18Z)-1-bromodocosa-3,6,9,12,15,18-hexaene (PubChem CID 87991244) has the molecular formula C22H33Br and a molecular weight of 377.40 g/mol. Its IUPAC name is (3Z,6Z,9Z,12Z,15Z,18Z)-1-bromodocosa-3,6,9,12,15,18-hexaene.

Molecular Properties

Compound Name(3Z,6Z,9Z,12Z,15Z,18Z)-1-bromodocosa-3,6,9,12,15,18-hexaene
PubChem CID87991244
Molecular FormulaC22H33Br
Molecular Weight377.40 g/mol
Exact Mass376.18
IUPAC Name(3Z,6Z,9Z,12Z,15Z,18Z)-1-bromodocosa-3,6,9,12,15,18-hexaene
SMILESCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCBr
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/h4-5,7-8,10-11,13-14,16-17,19-20H,2-3,6,9,12,15,18,21-22H2,1H3/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-
InChIKeyHBGHULZHPAVBJU-JDPCYWKWSA-N
XLogP8.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms23
Complexity394

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.40
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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)-1-bromodocosa-3,6,9,12,15,18-hexaene?
The IUPAC name of (3Z,6Z,9Z,12Z,15Z,18Z)-1-bromodocosa-3,6,9,12,15,18-hexaene (CID 87991244) is (3Z,6Z,9Z,12Z,15Z,18Z)-1-bromodocosa-3,6,9,12,15,18-hexaene.
What is the SMILES notation for (3Z,6Z,9Z,12Z,15Z,18Z)-1-bromodocosa-3,6,9,12,15,18-hexaene?
The canonical SMILES for (3Z,6Z,9Z,12Z,15Z,18Z)-1-bromodocosa-3,6,9,12,15,18-hexaene is CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCBr.
What is the InChIKey of (3Z,6Z,9Z,12Z,15Z,18Z)-1-bromodocosa-3,6,9,12,15,18-hexaene?
The InChIKey is HBGHULZHPAVBJU-JDPCYWKWSA-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/h4-5,7-8,10-11,13-14,16-17,19-20H,2-3,6,9,12,15,18,21-22H2,1H3/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-.
What are the key properties of (3Z,6Z,9Z,12Z,15Z,18Z)-1-bromodocosa-3,6,9,12,15,18-hexaene?
(3Z,6Z,9Z,12Z,15Z,18Z)-1-bromodocosa-3,6,9,12,15,18-hexaene has a molecular weight of 377.40 g/mol, XLogP of 8.00, 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)-1-bromodocosa-3,6,9,12,15,18-hexaene is sourced from PubChem (CID 87991244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).