(Z)-1-[(Z)-octadec-9-enoxy]octadec-9-ene;bis(propane-1,2,3-triol)

C42H86O7 — CID 87482506

IUPAC(Z)-1-[(Z)-octadec-9-enoxy]octadec-9-ene;bis(propane-1,2,3-triol)
SMILESCCCCCCCC/C=C\CCCCCCCCOCCCCCCCC/C=C\CCCCCCCC.OCC(O)CO.OCC(O)CO
InChIInChI=1S/C36H70O.2C3H8O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2*4-1-3(6)2-5/h17-20H,3-16,21-36H2,1-2H3;2*3-6H,1-2H2/b19-17-,20-18-;;
InChIKeyGBXBTQSHKZSHQQ-AXMZSLBLSA-N
MW703.14 g/mol
LogP9.74
Rot. Bonds36

About (Z)-1-[(Z)-octadec-9-enoxy]octadec-9-ene;bis(propane-1,2,3-triol)

(Z)-1-[(Z)-octadec-9-enoxy]octadec-9-ene;bis(propane-1,2,3-triol) (PubChem CID 87482506) has the molecular formula C42H86O7 and a molecular weight of 703.14 g/mol. Its IUPAC name is (Z)-1-[(Z)-octadec-9-enoxy]octadec-9-ene;bis(propane-1,2,3-triol).

Molecular Properties

Compound Name(Z)-1-[(Z)-octadec-9-enoxy]octadec-9-ene;bis(propane-1,2,3-triol)
PubChem CID87482506
Molecular FormulaC42H86O7
Molecular Weight703.14 g/mol
Exact Mass702.64
IUPAC Name(Z)-1-[(Z)-octadec-9-enoxy]octadec-9-ene;bis(propane-1,2,3-triol)
SMILESCCCCCCCC/C=C\CCCCCCCCOCCCCCCCC/C=C\CCCCCCCC.OCC(O)CO.OCC(O)CO
InChIInChI=1S/C36H70O.2C3H8O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2*4-1-3(6)2-5/h17-20H,3-16,21-36H2,1-2H3;2*3-6H,1-2H2/b19-17-,20-18-;;
InChIKeyGBXBTQSHKZSHQQ-AXMZSLBLSA-N
XLogP9.74
TPSA130.61 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds36
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500703.14
LogP ≤ 59.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (Z)-1-[(Z)-octadec-9-enoxy]octadec-9-ene;bis(propane-1,2,3-triol) with MolForge

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Related Compounds

1-octadec-9-enoxyoctadec-9-ene;decakis(propane-1,2,3-triol)
CID 173155242
(2S)-3-[(Z)-icos-9-enoxy]propane-1,2-diol
CID 101143228
3-[(E)-octadec-11-enoxy]propane-1,2-diol
CID 50987897
3-[(E)-hexadec-7-enoxy]propane-1,2-diol
CID 10470922
1-dodecoxydodecane;tetrakis(propane-1,2,3-triol)
CID 18779944
1-decoxydecane;decakis(propane-1,2,3-triol)
CID 173382883
1-dodecoxydodecane;decakis(propane-1,2,3-triol)
CID 18779938
1-nonoxynonane;propane-1,2,3-triol
CID 87147936
1-hexadecoxyhexadecane;bis(propane-1,2,3-triol)
CID 18958593
1-octadecoxyoctadecane;propane-1,2,3-triol
CID 22182873
1-hexoxyhexane;1-nonoxynonane;tris(propane-1,2,3-triol);1-propoxypropane
CID 174343776
3-[(E)-dec-5-enoxy]propane-1,2-diol
CID 101275410

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[(Z)-octadec-9-enoxy]octadec-9-ene;bis(propane-1,2,3-triol)?
The IUPAC name of (Z)-1-[(Z)-octadec-9-enoxy]octadec-9-ene;bis(propane-1,2,3-triol) (CID 87482506) is (Z)-1-[(Z)-octadec-9-enoxy]octadec-9-ene;bis(propane-1,2,3-triol).
What is the SMILES notation for (Z)-1-[(Z)-octadec-9-enoxy]octadec-9-ene;bis(propane-1,2,3-triol)?
The canonical SMILES for (Z)-1-[(Z)-octadec-9-enoxy]octadec-9-ene;bis(propane-1,2,3-triol) is CCCCCCCC/C=C\CCCCCCCCOCCCCCCCC/C=C\CCCCCCCC.OCC(O)CO.OCC(O)CO.
What is the InChIKey of (Z)-1-[(Z)-octadec-9-enoxy]octadec-9-ene;bis(propane-1,2,3-triol)?
The InChIKey is GBXBTQSHKZSHQQ-AXMZSLBLSA-N. The full InChI is InChI=1S/C36H70O.2C3H8O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2*4-1-3(6)2-5/h17-20H,3-16,21-36H2,1-2H3;2*3-6H,1-2H2/b19-17-,20-18-;;.
What are the key properties of (Z)-1-[(Z)-octadec-9-enoxy]octadec-9-ene;bis(propane-1,2,3-triol)?
(Z)-1-[(Z)-octadec-9-enoxy]octadec-9-ene;bis(propane-1,2,3-triol) has a molecular weight of 703.14 g/mol, XLogP of 9.74, 36 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[(Z)-octadec-9-enoxy]octadec-9-ene;bis(propane-1,2,3-triol) is sourced from PubChem (CID 87482506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).