ethane;hexadecyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

C25H48O3 — CID 143374495

IUPACethane;hexadecyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC.CCCCCCCCCCCCCCCCOC(=O)C1CCC2OC2C1
InChIInChI=1S/C23H42O3.C2H6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25-23(24)20-16-17-21-22(19-20)26-21;1-2/h20-22H,2-19H2,1H3;1-2H3
InChIKeyGQOCUERLQKGGCG-UHFFFAOYSA-N
MW396.66 g/mol
LogP7.60
Rot. Bonds16

About ethane;hexadecyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

ethane;hexadecyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 143374495) has the molecular formula C25H48O3 and a molecular weight of 396.66 g/mol. Its IUPAC name is ethane;hexadecyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Nameethane;hexadecyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID143374495
Molecular FormulaC25H48O3
Molecular Weight396.66 g/mol
Exact Mass396.36
IUPAC Nameethane;hexadecyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC.CCCCCCCCCCCCCCCCOC(=O)C1CCC2OC2C1
InChIInChI=1S/C23H42O3.C2H6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25-23(24)20-16-17-21-22(19-20)26-21;1-2/h20-22H,2-19H2,1H3;1-2H3
InChIKeyGQOCUERLQKGGCG-UHFFFAOYSA-N
XLogP7.60
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.66
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;hexadecyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of ethane;hexadecyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 143374495) is ethane;hexadecyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for ethane;hexadecyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for ethane;hexadecyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is CC.CCCCCCCCCCCCCCCCOC(=O)C1CCC2OC2C1.
What is the InChIKey of ethane;hexadecyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is GQOCUERLQKGGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O3.C2H6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25-23(24)20-16-17-21-22(19-20)26-21;1-2/h20-22H,2-19H2,1H3;1-2H3.
What are the key properties of ethane;hexadecyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
ethane;hexadecyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 396.66 g/mol, XLogP of 7.60, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;hexadecyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 143374495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).