1-(3,3-diethoxydodecan-4-yl)-7-oxabicyclo[4.1.0]heptane

C22H42O3 — CID 150750753

IUPAC1-(3,3-diethoxydodecan-4-yl)-7-oxabicyclo[4.1.0]heptane
SMILESCCCCCCCCC(C(CC)(OCC)OCC)C12CCCCC1O2
InChIInChI=1S/C22H42O3/c1-5-9-10-11-12-13-16-19(21-18-15-14-17-20(21)25-21)22(6-2,23-7-3)24-8-4/h19-20H,5-18H2,1-4H3
InChIKeyJVURBAQUJQGCKZ-UHFFFAOYSA-N
MW354.58 g/mol
LogP6.24
Rot. Bonds14

About 1-(3,3-diethoxydodecan-4-yl)-7-oxabicyclo[4.1.0]heptane

1-(3,3-diethoxydodecan-4-yl)-7-oxabicyclo[4.1.0]heptane (PubChem CID 150750753) has the molecular formula C22H42O3 and a molecular weight of 354.58 g/mol. Its IUPAC name is 1-(3,3-diethoxydodecan-4-yl)-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name1-(3,3-diethoxydodecan-4-yl)-7-oxabicyclo[4.1.0]heptane
PubChem CID150750753
Molecular FormulaC22H42O3
Molecular Weight354.58 g/mol
Exact Mass354.31
IUPAC Name1-(3,3-diethoxydodecan-4-yl)-7-oxabicyclo[4.1.0]heptane
SMILESCCCCCCCCC(C(CC)(OCC)OCC)C12CCCCC1O2
InChIInChI=1S/C22H42O3/c1-5-9-10-11-12-13-16-19(21-18-15-14-17-20(21)25-21)22(6-2,23-7-3)24-8-4/h19-20H,5-18H2,1-4H3
InChIKeyJVURBAQUJQGCKZ-UHFFFAOYSA-N
XLogP6.24
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze 1-(3,3-diethoxydodecan-4-yl)-7-oxabicyclo[4.1.0]heptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-diethoxydodecan-4-yl)-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 1-(3,3-diethoxydodecan-4-yl)-7-oxabicyclo[4.1.0]heptane (CID 150750753) is 1-(3,3-diethoxydodecan-4-yl)-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 1-(3,3-diethoxydodecan-4-yl)-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 1-(3,3-diethoxydodecan-4-yl)-7-oxabicyclo[4.1.0]heptane is CCCCCCCCC(C(CC)(OCC)OCC)C12CCCCC1O2.
What is the InChIKey of 1-(3,3-diethoxydodecan-4-yl)-7-oxabicyclo[4.1.0]heptane?
The InChIKey is JVURBAQUJQGCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O3/c1-5-9-10-11-12-13-16-19(21-18-15-14-17-20(21)25-21)22(6-2,23-7-3)24-8-4/h19-20H,5-18H2,1-4H3.
What are the key properties of 1-(3,3-diethoxydodecan-4-yl)-7-oxabicyclo[4.1.0]heptane?
1-(3,3-diethoxydodecan-4-yl)-7-oxabicyclo[4.1.0]heptane has a molecular weight of 354.58 g/mol, XLogP of 6.24, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-diethoxydodecan-4-yl)-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 150750753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).