(Z)-1-octadec-1-enoxyoctadec-9-en-1-ol

C36H70O2 — CID 173127737

IUPAC(Z)-1-octadec-1-enoxyoctadec-9-en-1-ol
SMILESCCCCCCCC/C=C\CCCCCCCC(O)OC=CCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H70O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,33,35-37H,3-17,19,21-32,34H2,1-2H3/b20-18-,35-33?
InChIKeySCCATIBUVSQYBI-HMPITHSISA-N
MW534.95 g/mol
LogP12.74
Rot. Bonds32

About (Z)-1-octadec-1-enoxyoctadec-9-en-1-ol

(Z)-1-octadec-1-enoxyoctadec-9-en-1-ol (PubChem CID 173127737) has the molecular formula C36H70O2 and a molecular weight of 534.95 g/mol. Its IUPAC name is (Z)-1-octadec-1-enoxyoctadec-9-en-1-ol.

Molecular Properties

Compound Name(Z)-1-octadec-1-enoxyoctadec-9-en-1-ol
PubChem CID173127737
Molecular FormulaC36H70O2
Molecular Weight534.95 g/mol
Exact Mass534.54
IUPAC Name(Z)-1-octadec-1-enoxyoctadec-9-en-1-ol
SMILESCCCCCCCC/C=C\CCCCCCCC(O)OC=CCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H70O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,33,35-37H,3-17,19,21-32,34H2,1-2H3/b20-18-,35-33?
InChIKeySCCATIBUVSQYBI-HMPITHSISA-N
XLogP12.74
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.95
LogP ≤ 512.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-octadec-1-enoxyoctadec-9-en-1-ol?
The IUPAC name of (Z)-1-octadec-1-enoxyoctadec-9-en-1-ol (CID 173127737) is (Z)-1-octadec-1-enoxyoctadec-9-en-1-ol.
What is the SMILES notation for (Z)-1-octadec-1-enoxyoctadec-9-en-1-ol?
The canonical SMILES for (Z)-1-octadec-1-enoxyoctadec-9-en-1-ol is CCCCCCCC/C=C\CCCCCCCC(O)OC=CCCCCCCCCCCCCCCCC.
What is the InChIKey of (Z)-1-octadec-1-enoxyoctadec-9-en-1-ol?
The InChIKey is SCCATIBUVSQYBI-HMPITHSISA-N. The full InChI is InChI=1S/C36H70O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,33,35-37H,3-17,19,21-32,34H2,1-2H3/b20-18-,35-33?.
What are the key properties of (Z)-1-octadec-1-enoxyoctadec-9-en-1-ol?
(Z)-1-octadec-1-enoxyoctadec-9-en-1-ol has a molecular weight of 534.95 g/mol, XLogP of 12.74, 32 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-octadec-1-enoxyoctadec-9-en-1-ol is sourced from PubChem (CID 173127737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).