4-(cyclohexylmethyl)-3,8-dioxatricyclo[5.1.0.02,4]octane

C13H20O2 — CID 21316388

IUPAC4-(cyclohexylmethyl)-3,8-dioxatricyclo[5.1.0.02,4]octane
SMILESC1CCC(CC23CCC4OC4C2O3)CC1
InChIInChI=1S/C13H20O2/c1-2-4-9(5-3-1)8-13-7-6-10-11(14-10)12(13)15-13/h9-12H,1-8H2
InChIKeyKDUHGVNJBSVCDE-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.66
Rot. Bonds2

About 4-(cyclohexylmethyl)-3,8-dioxatricyclo[5.1.0.02,4]octane

4-(cyclohexylmethyl)-3,8-dioxatricyclo[5.1.0.02,4]octane (PubChem CID 21316388) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-3,8-dioxatricyclo[5.1.0.02,4]octane.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-3,8-dioxatricyclo[5.1.0.02,4]octane
PubChem CID21316388
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name4-(cyclohexylmethyl)-3,8-dioxatricyclo[5.1.0.02,4]octane
SMILESC1CCC(CC23CCC4OC4C2O3)CC1
InChIInChI=1S/C13H20O2/c1-2-4-9(5-3-1)8-13-7-6-10-11(14-10)12(13)15-13/h9-12H,1-8H2
InChIKeyKDUHGVNJBSVCDE-UHFFFAOYSA-N
XLogP2.66
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-3,8-dioxatricyclo[5.1.0.02,4]octane?
The IUPAC name of 4-(cyclohexylmethyl)-3,8-dioxatricyclo[5.1.0.02,4]octane (CID 21316388) is 4-(cyclohexylmethyl)-3,8-dioxatricyclo[5.1.0.02,4]octane.
What is the SMILES notation for 4-(cyclohexylmethyl)-3,8-dioxatricyclo[5.1.0.02,4]octane?
The canonical SMILES for 4-(cyclohexylmethyl)-3,8-dioxatricyclo[5.1.0.02,4]octane is C1CCC(CC23CCC4OC4C2O3)CC1.
What is the InChIKey of 4-(cyclohexylmethyl)-3,8-dioxatricyclo[5.1.0.02,4]octane?
The InChIKey is KDUHGVNJBSVCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-2-4-9(5-3-1)8-13-7-6-10-11(14-10)12(13)15-13/h9-12H,1-8H2.
What are the key properties of 4-(cyclohexylmethyl)-3,8-dioxatricyclo[5.1.0.02,4]octane?
4-(cyclohexylmethyl)-3,8-dioxatricyclo[5.1.0.02,4]octane has a molecular weight of 208.30 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-3,8-dioxatricyclo[5.1.0.02,4]octane is sourced from PubChem (CID 21316388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).