2-(1,1,1-triethoxydecan-2-yl)-7-oxabicyclo[4.1.0]heptane

C22H42O4 — CID 151105472

IUPAC2-(1,1,1-triethoxydecan-2-yl)-7-oxabicyclo[4.1.0]heptane
SMILESCCCCCCCCC(C1CCCC2OC21)C(OCC)(OCC)OCC
InChIInChI=1S/C22H42O4/c1-5-9-10-11-12-13-16-19(18-15-14-17-20-21(18)26-20)22(23-6-2,24-7-3)25-8-4/h18-21H,5-17H2,1-4H3
InChIKeyMPABPKHYVNJLGF-UHFFFAOYSA-N
MW370.57 g/mol
LogP5.68
Rot. Bonds15

About 2-(1,1,1-triethoxydecan-2-yl)-7-oxabicyclo[4.1.0]heptane

2-(1,1,1-triethoxydecan-2-yl)-7-oxabicyclo[4.1.0]heptane (PubChem CID 151105472) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is 2-(1,1,1-triethoxydecan-2-yl)-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name2-(1,1,1-triethoxydecan-2-yl)-7-oxabicyclo[4.1.0]heptane
PubChem CID151105472
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Name2-(1,1,1-triethoxydecan-2-yl)-7-oxabicyclo[4.1.0]heptane
SMILESCCCCCCCCC(C1CCCC2OC21)C(OCC)(OCC)OCC
InChIInChI=1S/C22H42O4/c1-5-9-10-11-12-13-16-19(18-15-14-17-20-21(18)26-20)22(23-6-2,24-7-3)25-8-4/h18-21H,5-17H2,1-4H3
InChIKeyMPABPKHYVNJLGF-UHFFFAOYSA-N
XLogP5.68
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.57
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,1-triethoxydecan-2-yl)-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 2-(1,1,1-triethoxydecan-2-yl)-7-oxabicyclo[4.1.0]heptane (CID 151105472) is 2-(1,1,1-triethoxydecan-2-yl)-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 2-(1,1,1-triethoxydecan-2-yl)-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 2-(1,1,1-triethoxydecan-2-yl)-7-oxabicyclo[4.1.0]heptane is CCCCCCCCC(C1CCCC2OC21)C(OCC)(OCC)OCC.
What is the InChIKey of 2-(1,1,1-triethoxydecan-2-yl)-7-oxabicyclo[4.1.0]heptane?
The InChIKey is MPABPKHYVNJLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4/c1-5-9-10-11-12-13-16-19(18-15-14-17-20-21(18)26-20)22(23-6-2,24-7-3)25-8-4/h18-21H,5-17H2,1-4H3.
What are the key properties of 2-(1,1,1-triethoxydecan-2-yl)-7-oxabicyclo[4.1.0]heptane?
2-(1,1,1-triethoxydecan-2-yl)-7-oxabicyclo[4.1.0]heptane has a molecular weight of 370.57 g/mol, XLogP of 5.68, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1-triethoxydecan-2-yl)-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 151105472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).