(3Z,6Z,9Z,12Z,15Z,18Z)-28-bromooctacosa-3,6,9,12,15,18-hexaene;(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaen-1-ol

C56H91BrO — CID 160855326

IUPAC(3Z,6Z,9Z,12Z,15Z,18Z)-28-bromooctacosa-3,6,9,12,15,18-hexaene;(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaen-1-ol
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCBr.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCO
InChIInChI=1S/C28H45Br.C28H46O/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-28H2,1H3;3-4,6-7,9-10,12-13,15-16,18-19,29H,2,5,8,11,14,17,20-28H2,1H3/b2*4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
InChIKeySJTZTLCHXYNINR-XDRHWOCNSA-N
MW860.25 g/mol
LogP19.00
Rot. Bonds40

About (3Z,6Z,9Z,12Z,15Z,18Z)-28-bromooctacosa-3,6,9,12,15,18-hexaene;(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaen-1-ol

(3Z,6Z,9Z,12Z,15Z,18Z)-28-bromooctacosa-3,6,9,12,15,18-hexaene;(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaen-1-ol (PubChem CID 160855326) has the molecular formula C56H91BrO and a molecular weight of 860.25 g/mol. Its IUPAC name is (3Z,6Z,9Z,12Z,15Z,18Z)-28-bromooctacosa-3,6,9,12,15,18-hexaene;(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaen-1-ol.

Molecular Properties

Compound Name(3Z,6Z,9Z,12Z,15Z,18Z)-28-bromooctacosa-3,6,9,12,15,18-hexaene;(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaen-1-ol
PubChem CID160855326
Molecular FormulaC56H91BrO
Molecular Weight860.25 g/mol
Exact Mass858.63
IUPAC Name(3Z,6Z,9Z,12Z,15Z,18Z)-28-bromooctacosa-3,6,9,12,15,18-hexaene;(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaen-1-ol
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCBr.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCO
InChIInChI=1S/C28H45Br.C28H46O/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-28H2,1H3;3-4,6-7,9-10,12-13,15-16,18-19,29H,2,5,8,11,14,17,20-28H2,1H3/b2*4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
InChIKeySJTZTLCHXYNINR-XDRHWOCNSA-N
XLogP19.00
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds40
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.25
LogP ≤ 519.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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'}

Analyze (3Z,6Z,9Z,12Z,15Z,18Z)-28-bromooctacosa-3,6,9,12,15,18-hexaene;(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaen-1-ol with MolForge

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CID 129115258

Frequently Asked Questions

What is the IUPAC name of (3Z,6Z,9Z,12Z,15Z,18Z)-28-bromooctacosa-3,6,9,12,15,18-hexaene;(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaen-1-ol?
The IUPAC name of (3Z,6Z,9Z,12Z,15Z,18Z)-28-bromooctacosa-3,6,9,12,15,18-hexaene;(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaen-1-ol (CID 160855326) is (3Z,6Z,9Z,12Z,15Z,18Z)-28-bromooctacosa-3,6,9,12,15,18-hexaene;(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaen-1-ol.
What is the SMILES notation for (3Z,6Z,9Z,12Z,15Z,18Z)-28-bromooctacosa-3,6,9,12,15,18-hexaene;(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaen-1-ol?
The canonical SMILES for (3Z,6Z,9Z,12Z,15Z,18Z)-28-bromooctacosa-3,6,9,12,15,18-hexaene;(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaen-1-ol is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCBr.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCO.
What is the InChIKey of (3Z,6Z,9Z,12Z,15Z,18Z)-28-bromooctacosa-3,6,9,12,15,18-hexaene;(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaen-1-ol?
The InChIKey is SJTZTLCHXYNINR-XDRHWOCNSA-N. The full InChI is InChI=1S/C28H45Br.C28H46O/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-28H2,1H3;3-4,6-7,9-10,12-13,15-16,18-19,29H,2,5,8,11,14,17,20-28H2,1H3/b2*4-3-,7-6-,10-9-,13-12-,16-15-,19-18-.
What are the key properties of (3Z,6Z,9Z,12Z,15Z,18Z)-28-bromooctacosa-3,6,9,12,15,18-hexaene;(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaen-1-ol?
(3Z,6Z,9Z,12Z,15Z,18Z)-28-bromooctacosa-3,6,9,12,15,18-hexaene;(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaen-1-ol has a molecular weight of 860.25 g/mol, XLogP of 19.00, 40 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6Z,9Z,12Z,15Z,18Z)-28-bromooctacosa-3,6,9,12,15,18-hexaene;(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaen-1-ol is sourced from PubChem (CID 160855326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).