2-heptadec-11-enyl-2-(2-heptadec-11-enyloxan-2-yl)oxyoxane

C44H82O3 — CID 70570150

IUPAC2-heptadec-11-enyl-2-(2-heptadec-11-enyloxan-2-yl)oxyoxane
SMILESCCCCCC=CCCCCCCCCCCC1(OC2(CCCCCCCCCCC=CCCCCC)CCCCO2)CCCCO1
InChIInChI=1S/C44H82O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-43(39-33-35-41-45-43)47-44(40-34-36-42-46-44)38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14H,3-10,15-42H2,1-2H3
InChIKeyILCFVMCLTIYQOH-UHFFFAOYSA-N
MW659.14 g/mol
LogP14.87
Rot. Bonds32

About 2-heptadec-11-enyl-2-(2-heptadec-11-enyloxan-2-yl)oxyoxane

2-heptadec-11-enyl-2-(2-heptadec-11-enyloxan-2-yl)oxyoxane (PubChem CID 70570150) has the molecular formula C44H82O3 and a molecular weight of 659.14 g/mol. Its IUPAC name is 2-heptadec-11-enyl-2-(2-heptadec-11-enyloxan-2-yl)oxyoxane.

Molecular Properties

Compound Name2-heptadec-11-enyl-2-(2-heptadec-11-enyloxan-2-yl)oxyoxane
PubChem CID70570150
Molecular FormulaC44H82O3
Molecular Weight659.14 g/mol
Exact Mass658.63
IUPAC Name2-heptadec-11-enyl-2-(2-heptadec-11-enyloxan-2-yl)oxyoxane
SMILESCCCCCC=CCCCCCCCCCCC1(OC2(CCCCCCCCCCC=CCCCCC)CCCCO2)CCCCO1
InChIInChI=1S/C44H82O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-43(39-33-35-41-45-43)47-44(40-34-36-42-46-44)38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14H,3-10,15-42H2,1-2H3
InChIKeyILCFVMCLTIYQOH-UHFFFAOYSA-N
XLogP14.87
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.14
LogP ≤ 514.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-heptadec-11-enyl-2-(2-heptadec-11-enyloxan-2-yl)oxyoxane?
The IUPAC name of 2-heptadec-11-enyl-2-(2-heptadec-11-enyloxan-2-yl)oxyoxane (CID 70570150) is 2-heptadec-11-enyl-2-(2-heptadec-11-enyloxan-2-yl)oxyoxane.
What is the SMILES notation for 2-heptadec-11-enyl-2-(2-heptadec-11-enyloxan-2-yl)oxyoxane?
The canonical SMILES for 2-heptadec-11-enyl-2-(2-heptadec-11-enyloxan-2-yl)oxyoxane is CCCCCC=CCCCCCCCCCCC1(OC2(CCCCCCCCCCC=CCCCCC)CCCCO2)CCCCO1.
What is the InChIKey of 2-heptadec-11-enyl-2-(2-heptadec-11-enyloxan-2-yl)oxyoxane?
The InChIKey is ILCFVMCLTIYQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H82O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-43(39-33-35-41-45-43)47-44(40-34-36-42-46-44)38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14H,3-10,15-42H2,1-2H3.
What are the key properties of 2-heptadec-11-enyl-2-(2-heptadec-11-enyloxan-2-yl)oxyoxane?
2-heptadec-11-enyl-2-(2-heptadec-11-enyloxan-2-yl)oxyoxane has a molecular weight of 659.14 g/mol, XLogP of 14.87, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptadec-11-enyl-2-(2-heptadec-11-enyloxan-2-yl)oxyoxane is sourced from PubChem (CID 70570150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).