19-chloro-1-(19-chloro-1-ethoxynonadec-4-enoxy)-1-ethoxynonadec-4-ene

C42H80Cl2O3 — CID 163287739

IUPAC19-chloro-1-(19-chloro-1-ethoxynonadec-4-enoxy)-1-ethoxynonadec-4-ene
SMILESCCOC(CCC=CCCCCCCCCCCCCCCCl)OC(CCC=CCCCCCCCCCCCCCCCl)OCC
InChIInChI=1S/C42H80Cl2O3/c1-3-45-41(37-33-29-25-21-17-13-9-5-7-11-15-19-23-27-31-35-39-43)47-42(46-4-2)38-34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-36-40-44/h25-26,29-30,41-42H,3-24,27-28,31-40H2,1-2H3
InChIKeySXBBNGLPIMQTEC-UHFFFAOYSA-N
MW704.00 g/mol
LogP15.02
Rot. Bonds40

About 19-chloro-1-(19-chloro-1-ethoxynonadec-4-enoxy)-1-ethoxynonadec-4-ene

19-chloro-1-(19-chloro-1-ethoxynonadec-4-enoxy)-1-ethoxynonadec-4-ene (PubChem CID 163287739) has the molecular formula C42H80Cl2O3 and a molecular weight of 704.00 g/mol. Its IUPAC name is 19-chloro-1-(19-chloro-1-ethoxynonadec-4-enoxy)-1-ethoxynonadec-4-ene.

Molecular Properties

Compound Name19-chloro-1-(19-chloro-1-ethoxynonadec-4-enoxy)-1-ethoxynonadec-4-ene
PubChem CID163287739
Molecular FormulaC42H80Cl2O3
Molecular Weight704.00 g/mol
Exact Mass702.55
IUPAC Name19-chloro-1-(19-chloro-1-ethoxynonadec-4-enoxy)-1-ethoxynonadec-4-ene
SMILESCCOC(CCC=CCCCCCCCCCCCCCCCl)OC(CCC=CCCCCCCCCCCCCCCCl)OCC
InChIInChI=1S/C42H80Cl2O3/c1-3-45-41(37-33-29-25-21-17-13-9-5-7-11-15-19-23-27-31-35-39-43)47-42(46-4-2)38-34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-36-40-44/h25-26,29-30,41-42H,3-24,27-28,31-40H2,1-2H3
InChIKeySXBBNGLPIMQTEC-UHFFFAOYSA-N
XLogP15.02
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds40
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.00
LogP ≤ 515.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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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Related Compounds

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1-ethoxy-1-(1-ethoxy-13-iodotridec-4-enoxy)-13-iodotridec-4-ene
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1-ethoxy-1-(1-ethoxy-11-iodoundec-4-enoxy)-11-iodoundec-4-ene
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CID 162350331
(4Z,14Z)-1-butoxy-1-[(4Z,14Z)-1-butoxynonadeca-4,14-dienoxy]nonadeca-4,14-diene
CID 175229325
16,16-diethoxyhexadec-3-ene
CID 91492223
1,17-dichloroheptadec-8-ene
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(E)-1-chloroheptadec-7-ene
CID 5364485
(Z)-10-chlorodec-4-ene
CID 14373086
1-chlorooctadec-9-ene
CID 558046
(3E,5E)-18,18-diethoxyoctadeca-3,5-diene
CID 175053580

Frequently Asked Questions

What is the IUPAC name of 19-chloro-1-(19-chloro-1-ethoxynonadec-4-enoxy)-1-ethoxynonadec-4-ene?
The IUPAC name of 19-chloro-1-(19-chloro-1-ethoxynonadec-4-enoxy)-1-ethoxynonadec-4-ene (CID 163287739) is 19-chloro-1-(19-chloro-1-ethoxynonadec-4-enoxy)-1-ethoxynonadec-4-ene.
What is the SMILES notation for 19-chloro-1-(19-chloro-1-ethoxynonadec-4-enoxy)-1-ethoxynonadec-4-ene?
The canonical SMILES for 19-chloro-1-(19-chloro-1-ethoxynonadec-4-enoxy)-1-ethoxynonadec-4-ene is CCOC(CCC=CCCCCCCCCCCCCCCCl)OC(CCC=CCCCCCCCCCCCCCCCl)OCC.
What is the InChIKey of 19-chloro-1-(19-chloro-1-ethoxynonadec-4-enoxy)-1-ethoxynonadec-4-ene?
The InChIKey is SXBBNGLPIMQTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H80Cl2O3/c1-3-45-41(37-33-29-25-21-17-13-9-5-7-11-15-19-23-27-31-35-39-43)47-42(46-4-2)38-34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-36-40-44/h25-26,29-30,41-42H,3-24,27-28,31-40H2,1-2H3.
What are the key properties of 19-chloro-1-(19-chloro-1-ethoxynonadec-4-enoxy)-1-ethoxynonadec-4-ene?
19-chloro-1-(19-chloro-1-ethoxynonadec-4-enoxy)-1-ethoxynonadec-4-ene has a molecular weight of 704.00 g/mol, XLogP of 15.02, 40 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 19-chloro-1-(19-chloro-1-ethoxynonadec-4-enoxy)-1-ethoxynonadec-4-ene is sourced from PubChem (CID 163287739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).