cyclododecene;13-oxabicyclo[10.1.0]tridecane;13-thiabicyclo[10.1.0]tridecane

C36H66OS — CID 158422718

IUPACcyclododecene;13-oxabicyclo[10.1.0]tridecane;13-thiabicyclo[10.1.0]tridecane
SMILESC1=CCCCCCCCCCC1.C1CCCCCC2OC2CCCC1.C1CCCCCC2SC2CCCC1
InChIInChI=1S/C12H22O.C12H22S.C12H22/c2*1-2-4-6-8-10-12-11(13-12)9-7-5-3-1;1-2-4-6-8-10-12-11-9-7-5-3-1/h2*11-12H,1-10H2;1-2H,3-12H2
InChIKeyHARIBCJAPXWKQK-UHFFFAOYSA-N
MW546.99 g/mol
LogP12.51
Rot. Bonds

About cyclododecene;13-oxabicyclo[10.1.0]tridecane;13-thiabicyclo[10.1.0]tridecane

cyclododecene;13-oxabicyclo[10.1.0]tridecane;13-thiabicyclo[10.1.0]tridecane (PubChem CID 158422718) has the molecular formula C36H66OS and a molecular weight of 546.99 g/mol. Its IUPAC name is cyclododecene;13-oxabicyclo[10.1.0]tridecane;13-thiabicyclo[10.1.0]tridecane.

Molecular Properties

Compound Namecyclododecene;13-oxabicyclo[10.1.0]tridecane;13-thiabicyclo[10.1.0]tridecane
PubChem CID158422718
Molecular FormulaC36H66OS
Molecular Weight546.99 g/mol
Exact Mass546.48
IUPAC Namecyclododecene;13-oxabicyclo[10.1.0]tridecane;13-thiabicyclo[10.1.0]tridecane
SMILESC1=CCCCCCCCCCC1.C1CCCCCC2OC2CCCC1.C1CCCCCC2SC2CCCC1
InChIInChI=1S/C12H22O.C12H22S.C12H22/c2*1-2-4-6-8-10-12-11(13-12)9-7-5-3-1;1-2-4-6-8-10-12-11-9-7-5-3-1/h2*11-12H,1-10H2;1-2H,3-12H2
InChIKeyHARIBCJAPXWKQK-UHFFFAOYSA-N
XLogP12.51
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.99
LogP ≤ 512.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclododecene;13-oxabicyclo[10.1.0]tridecane;13-thiabicyclo[10.1.0]tridecane?
The IUPAC name of cyclododecene;13-oxabicyclo[10.1.0]tridecane;13-thiabicyclo[10.1.0]tridecane (CID 158422718) is cyclododecene;13-oxabicyclo[10.1.0]tridecane;13-thiabicyclo[10.1.0]tridecane.
What is the SMILES notation for cyclododecene;13-oxabicyclo[10.1.0]tridecane;13-thiabicyclo[10.1.0]tridecane?
The canonical SMILES for cyclododecene;13-oxabicyclo[10.1.0]tridecane;13-thiabicyclo[10.1.0]tridecane is C1=CCCCCCCCCCC1.C1CCCCCC2OC2CCCC1.C1CCCCCC2SC2CCCC1.
What is the InChIKey of cyclododecene;13-oxabicyclo[10.1.0]tridecane;13-thiabicyclo[10.1.0]tridecane?
The InChIKey is HARIBCJAPXWKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O.C12H22S.C12H22/c2*1-2-4-6-8-10-12-11(13-12)9-7-5-3-1;1-2-4-6-8-10-12-11-9-7-5-3-1/h2*11-12H,1-10H2;1-2H,3-12H2.
What are the key properties of cyclododecene;13-oxabicyclo[10.1.0]tridecane;13-thiabicyclo[10.1.0]tridecane?
cyclododecene;13-oxabicyclo[10.1.0]tridecane;13-thiabicyclo[10.1.0]tridecane has a molecular weight of 546.99 g/mol, XLogP of 12.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclododecene;13-oxabicyclo[10.1.0]tridecane;13-thiabicyclo[10.1.0]tridecane is sourced from PubChem (CID 158422718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).