4,10-dimethyl-11-oxatricyclo[6.2.1.01,5]undec-4-ene

C12H18O — CID 21434895

IUPAC4,10-dimethyl-11-oxatricyclo[6.2.1.01,5]undec-4-ene
SMILESCC1=C2CCC3CC(C)C2(CC1)O3
InChIInChI=1S/C12H18O/c1-8-5-6-12-9(2)7-10(13-12)3-4-11(8)12/h9-10H,3-7H2,1-2H3
InChIKeyPOYKICKFENCDLN-UHFFFAOYSA-N
MW178.28 g/mol
LogP3.05
Rot. Bonds

About 4,10-dimethyl-11-oxatricyclo[6.2.1.01,5]undec-4-ene

4,10-dimethyl-11-oxatricyclo[6.2.1.01,5]undec-4-ene (PubChem CID 21434895) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is 4,10-dimethyl-11-oxatricyclo[6.2.1.01,5]undec-4-ene.

Molecular Properties

Compound Name4,10-dimethyl-11-oxatricyclo[6.2.1.01,5]undec-4-ene
PubChem CID21434895
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Name4,10-dimethyl-11-oxatricyclo[6.2.1.01,5]undec-4-ene
SMILESCC1=C2CCC3CC(C)C2(CC1)O3
InChIInChI=1S/C12H18O/c1-8-5-6-12-9(2)7-10(13-12)3-4-11(8)12/h9-10H,3-7H2,1-2H3
InChIKeyPOYKICKFENCDLN-UHFFFAOYSA-N
XLogP3.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,10-dimethyl-11-oxatricyclo[6.2.1.01,5]undec-4-ene?
The IUPAC name of 4,10-dimethyl-11-oxatricyclo[6.2.1.01,5]undec-4-ene (CID 21434895) is 4,10-dimethyl-11-oxatricyclo[6.2.1.01,5]undec-4-ene.
What is the SMILES notation for 4,10-dimethyl-11-oxatricyclo[6.2.1.01,5]undec-4-ene?
The canonical SMILES for 4,10-dimethyl-11-oxatricyclo[6.2.1.01,5]undec-4-ene is CC1=C2CCC3CC(C)C2(CC1)O3.
What is the InChIKey of 4,10-dimethyl-11-oxatricyclo[6.2.1.01,5]undec-4-ene?
The InChIKey is POYKICKFENCDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-8-5-6-12-9(2)7-10(13-12)3-4-11(8)12/h9-10H,3-7H2,1-2H3.
What are the key properties of 4,10-dimethyl-11-oxatricyclo[6.2.1.01,5]undec-4-ene?
4,10-dimethyl-11-oxatricyclo[6.2.1.01,5]undec-4-ene has a molecular weight of 178.28 g/mol, XLogP of 3.05, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10-dimethyl-11-oxatricyclo[6.2.1.01,5]undec-4-ene is sourced from PubChem (CID 21434895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).