3-(hexoxymethyl)-4-octyl-7-oxabicyclo[4.1.0]heptane

C21H40O2 — CID 143250432

IUPAC3-(hexoxymethyl)-4-octyl-7-oxabicyclo[4.1.0]heptane
SMILESCCCCCCCCC1CC2OC2CC1COCCCCCC
InChIInChI=1S/C21H40O2/c1-3-5-7-9-10-11-13-18-15-20-21(23-20)16-19(18)17-22-14-12-8-6-4-2/h18-21H,3-17H2,1-2H3
InChIKeyNFPCJEHLTAOTOE-UHFFFAOYSA-N
MW324.55 g/mol
LogP6.13
Rot. Bonds14

About 3-(hexoxymethyl)-4-octyl-7-oxabicyclo[4.1.0]heptane

3-(hexoxymethyl)-4-octyl-7-oxabicyclo[4.1.0]heptane (PubChem CID 143250432) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is 3-(hexoxymethyl)-4-octyl-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-(hexoxymethyl)-4-octyl-7-oxabicyclo[4.1.0]heptane
PubChem CID143250432
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Name3-(hexoxymethyl)-4-octyl-7-oxabicyclo[4.1.0]heptane
SMILESCCCCCCCCC1CC2OC2CC1COCCCCCC
InChIInChI=1S/C21H40O2/c1-3-5-7-9-10-11-13-18-15-20-21(23-20)16-19(18)17-22-14-12-8-6-4-2/h18-21H,3-17H2,1-2H3
InChIKeyNFPCJEHLTAOTOE-UHFFFAOYSA-N
XLogP6.13
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-(hexoxymethyl)-4-octyl-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-(hexoxymethyl)-4-octyl-7-oxabicyclo[4.1.0]heptane (CID 143250432) is 3-(hexoxymethyl)-4-octyl-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-(hexoxymethyl)-4-octyl-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-(hexoxymethyl)-4-octyl-7-oxabicyclo[4.1.0]heptane is CCCCCCCCC1CC2OC2CC1COCCCCCC.
What is the InChIKey of 3-(hexoxymethyl)-4-octyl-7-oxabicyclo[4.1.0]heptane?
The InChIKey is NFPCJEHLTAOTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2/c1-3-5-7-9-10-11-13-18-15-20-21(23-20)16-19(18)17-22-14-12-8-6-4-2/h18-21H,3-17H2,1-2H3.
What are the key properties of 3-(hexoxymethyl)-4-octyl-7-oxabicyclo[4.1.0]heptane?
3-(hexoxymethyl)-4-octyl-7-oxabicyclo[4.1.0]heptane has a molecular weight of 324.55 g/mol, XLogP of 6.13, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hexoxymethyl)-4-octyl-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 143250432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).