(9Z,12Z)-18-[(6Z,9Z)-18-hydroxyoctadeca-6,9-dienoxy]octadeca-9,12-dienal

C36H64O3 — CID 170322636

IUPAC(9Z,12Z)-18-[(6Z,9Z)-18-hydroxyoctadeca-6,9-dienoxy]octadeca-9,12-dienal
SMILESO=CCCCCCCC/C=C\C/C=C\CCCCCOCCCCC/C=C\C/C=C\CCCCCCCCO
InChIInChI=1S/C36H64O3/c37-33-29-25-21-17-13-9-5-1-3-7-11-15-19-23-27-31-35-39-36-32-28-24-20-16-12-8-4-2-6-10-14-18-22-26-30-34-38/h1-4,11-12,15-16,33,38H,5-10,13-14,17-32,34-36H2/b3-1-,4-2-,15-11-,16-12-
InChIKeyOHOSILDBAMFYQD-QZVINFQYSA-N
MW544.91 g/mol
LogP10.78
Rot. Bonds32

About (9Z,12Z)-18-[(6Z,9Z)-18-hydroxyoctadeca-6,9-dienoxy]octadeca-9,12-dienal

(9Z,12Z)-18-[(6Z,9Z)-18-hydroxyoctadeca-6,9-dienoxy]octadeca-9,12-dienal (PubChem CID 170322636) has the molecular formula C36H64O3 and a molecular weight of 544.91 g/mol. Its IUPAC name is (9Z,12Z)-18-[(6Z,9Z)-18-hydroxyoctadeca-6,9-dienoxy]octadeca-9,12-dienal.

Molecular Properties

Compound Name(9Z,12Z)-18-[(6Z,9Z)-18-hydroxyoctadeca-6,9-dienoxy]octadeca-9,12-dienal
PubChem CID170322636
Molecular FormulaC36H64O3
Molecular Weight544.91 g/mol
Exact Mass544.49
IUPAC Name(9Z,12Z)-18-[(6Z,9Z)-18-hydroxyoctadeca-6,9-dienoxy]octadeca-9,12-dienal
SMILESO=CCCCCCCC/C=C\C/C=C\CCCCCOCCCCC/C=C\C/C=C\CCCCCCCCO
InChIInChI=1S/C36H64O3/c37-33-29-25-21-17-13-9-5-1-3-7-11-15-19-23-27-31-35-39-36-32-28-24-20-16-12-8-4-2-6-10-14-18-22-26-30-34-38/h1-4,11-12,15-16,33,38H,5-10,13-14,17-32,34-36H2/b3-1-,4-2-,15-11-,16-12-
InChIKeyOHOSILDBAMFYQD-QZVINFQYSA-N
XLogP10.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.91
LogP ≤ 510.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (9Z,12Z)-18-[(6Z,9Z)-18-hydroxyoctadeca-6,9-dienoxy]octadeca-9,12-dienal with MolForge

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Related Compounds

(Z)-18-hydroxyoctadec-9-enal
CID 173172919
4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-1-ol
CID 138620632
30-hydroxytriaconta-3,13,18,21-tetraenal
CID 54434513
16-(16-oxohexadecoxy)hexadecanal
CID 87509641
10-(10-oxodecoxy)decanal
CID 151900645
25-hydroxypentacosanal
CID 90897330
17-hydroxyheptadecanal
CID 134210784
34-hydroxytetratriacontanal
CID 123873694
hexadec-8-ene-1,16-diol
CID 54395986
20-hydroxyicosa-2,5-dienoic acid
CID 91232457
(9E,12E,15E)-octadeca-9,12,15-trien-1-ol
CID 5367327
(15Z,18Z)-tetracosa-15,18-dienal
CID 139535965

Frequently Asked Questions

What is the IUPAC name of (9Z,12Z)-18-[(6Z,9Z)-18-hydroxyoctadeca-6,9-dienoxy]octadeca-9,12-dienal?
The IUPAC name of (9Z,12Z)-18-[(6Z,9Z)-18-hydroxyoctadeca-6,9-dienoxy]octadeca-9,12-dienal (CID 170322636) is (9Z,12Z)-18-[(6Z,9Z)-18-hydroxyoctadeca-6,9-dienoxy]octadeca-9,12-dienal.
What is the SMILES notation for (9Z,12Z)-18-[(6Z,9Z)-18-hydroxyoctadeca-6,9-dienoxy]octadeca-9,12-dienal?
The canonical SMILES for (9Z,12Z)-18-[(6Z,9Z)-18-hydroxyoctadeca-6,9-dienoxy]octadeca-9,12-dienal is O=CCCCCCCC/C=C\C/C=C\CCCCCOCCCCC/C=C\C/C=C\CCCCCCCCO.
What is the InChIKey of (9Z,12Z)-18-[(6Z,9Z)-18-hydroxyoctadeca-6,9-dienoxy]octadeca-9,12-dienal?
The InChIKey is OHOSILDBAMFYQD-QZVINFQYSA-N. The full InChI is InChI=1S/C36H64O3/c37-33-29-25-21-17-13-9-5-1-3-7-11-15-19-23-27-31-35-39-36-32-28-24-20-16-12-8-4-2-6-10-14-18-22-26-30-34-38/h1-4,11-12,15-16,33,38H,5-10,13-14,17-32,34-36H2/b3-1-,4-2-,15-11-,16-12-.
What are the key properties of (9Z,12Z)-18-[(6Z,9Z)-18-hydroxyoctadeca-6,9-dienoxy]octadeca-9,12-dienal?
(9Z,12Z)-18-[(6Z,9Z)-18-hydroxyoctadeca-6,9-dienoxy]octadeca-9,12-dienal has a molecular weight of 544.91 g/mol, XLogP of 10.78, 32 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-18-[(6Z,9Z)-18-hydroxyoctadeca-6,9-dienoxy]octadeca-9,12-dienal is sourced from PubChem (CID 170322636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).