7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-ol

C17H25F3O3 — CID 77143390

IUPAC7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-ol
SMILESCOC1C=CCCC(C(F)(F)F)=CCOCC(C)=CC(C)C1O
InChIInChI=1S/C17H25F3O3/c1-12-10-13(2)16(21)15(22-3)7-5-4-6-14(17(18,19)20)8-9-23-11-12/h5,7-8,10,13,15-16,21H,4,6,9,11H2,1-3H3
InChIKeyHOVCSKAFOWXLTR-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.80
Rot. Bonds1

About 7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-ol

7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-ol (PubChem CID 77143390) has the molecular formula C17H25F3O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-ol.

Molecular Properties

Compound Name7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-ol
PubChem CID77143390
Molecular FormulaC17H25F3O3
Molecular Weight334.38 g/mol
Exact Mass334.18
IUPAC Name7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-ol
SMILESCOC1C=CCCC(C(F)(F)F)=CCOCC(C)=CC(C)C1O
InChIInChI=1S/C17H25F3O3/c1-12-10-13(2)16(21)15(22-3)7-5-4-6-14(17(18,19)20)8-9-23-11-12/h5,7-8,10,13,15-16,21H,4,6,9,11H2,1-3H3
InChIKeyHOVCSKAFOWXLTR-UHFFFAOYSA-N
XLogP3.80
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-ol?
The IUPAC name of 7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-ol (CID 77143390) is 7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-ol.
What is the SMILES notation for 7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-ol?
The canonical SMILES for 7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-ol is COC1C=CCCC(C(F)(F)F)=CCOCC(C)=CC(C)C1O.
What is the InChIKey of 7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-ol?
The InChIKey is HOVCSKAFOWXLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3O3/c1-12-10-13(2)16(21)15(22-3)7-5-4-6-14(17(18,19)20)8-9-23-11-12/h5,7-8,10,13,15-16,21H,4,6,9,11H2,1-3H3.
What are the key properties of 7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-ol?
7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-ol has a molecular weight of 334.38 g/mol, XLogP of 3.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-ol is sourced from PubChem (CID 77143390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).