2-[1,3-bis(octadec-9-enoxy)propan-2-yloxy]oxolane

C43H82O4 — CID 54291056

IUPAC2-[1,3-bis(octadec-9-enoxy)propan-2-yloxy]oxolane
SMILESCCCCCCCCC=CCCCCCCCCOCC(COCCCCCCCCC=CCCCCCCCC)OC1CCCO1
InChIInChI=1S/C43H82O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-44-40-42(47-43-36-35-39-46-43)41-45-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,42-43H,3-16,21-41H2,1-2H3
InChIKeyRXNUPBCERZMWTR-UHFFFAOYSA-N
MW663.13 g/mol
LogP13.62
Rot. Bonds38

About 2-[1,3-bis(octadec-9-enoxy)propan-2-yloxy]oxolane

2-[1,3-bis(octadec-9-enoxy)propan-2-yloxy]oxolane (PubChem CID 54291056) has the molecular formula C43H82O4 and a molecular weight of 663.13 g/mol. Its IUPAC name is 2-[1,3-bis(octadec-9-enoxy)propan-2-yloxy]oxolane.

Molecular Properties

Compound Name2-[1,3-bis(octadec-9-enoxy)propan-2-yloxy]oxolane
PubChem CID54291056
Molecular FormulaC43H82O4
Molecular Weight663.13 g/mol
Exact Mass662.62
IUPAC Name2-[1,3-bis(octadec-9-enoxy)propan-2-yloxy]oxolane
SMILESCCCCCCCCC=CCCCCCCCCOCC(COCCCCCCCCC=CCCCCCCCC)OC1CCCO1
InChIInChI=1S/C43H82O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-44-40-42(47-43-36-35-39-46-43)41-45-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,42-43H,3-16,21-41H2,1-2H3
InChIKeyRXNUPBCERZMWTR-UHFFFAOYSA-N
XLogP13.62
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.13
LogP ≤ 513.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[1,3-bis(octadec-9-enoxy)propan-2-yloxy]oxolane?
The IUPAC name of 2-[1,3-bis(octadec-9-enoxy)propan-2-yloxy]oxolane (CID 54291056) is 2-[1,3-bis(octadec-9-enoxy)propan-2-yloxy]oxolane.
What is the SMILES notation for 2-[1,3-bis(octadec-9-enoxy)propan-2-yloxy]oxolane?
The canonical SMILES for 2-[1,3-bis(octadec-9-enoxy)propan-2-yloxy]oxolane is CCCCCCCCC=CCCCCCCCCOCC(COCCCCCCCCC=CCCCCCCCC)OC1CCCO1.
What is the InChIKey of 2-[1,3-bis(octadec-9-enoxy)propan-2-yloxy]oxolane?
The InChIKey is RXNUPBCERZMWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H82O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-44-40-42(47-43-36-35-39-46-43)41-45-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,42-43H,3-16,21-41H2,1-2H3.
What are the key properties of 2-[1,3-bis(octadec-9-enoxy)propan-2-yloxy]oxolane?
2-[1,3-bis(octadec-9-enoxy)propan-2-yloxy]oxolane has a molecular weight of 663.13 g/mol, XLogP of 13.62, 38 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-bis(octadec-9-enoxy)propan-2-yloxy]oxolane is sourced from PubChem (CID 54291056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).