13,13-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol

C16H26F2O3 — CID 78044103

IUPAC13,13-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol
SMILESCOC1C=CCCCC(F)(F)COCC(C)=CC(C)C1O
InChIInChI=1S/C16H26F2O3/c1-12-9-13(2)15(19)14(20-3)7-5-4-6-8-16(17,18)11-21-10-12/h5,7,9,13-15,19H,4,6,8,10-11H2,1-3H3
InChIKeyLBESTASVPNMDFB-UHFFFAOYSA-N
MW304.38 g/mol
LogP3.34
Rot. Bonds1

About 13,13-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol

13,13-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol (PubChem CID 78044103) has the molecular formula C16H26F2O3 and a molecular weight of 304.38 g/mol. Its IUPAC name is 13,13-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol.

Molecular Properties

Compound Name13,13-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol
PubChem CID78044103
Molecular FormulaC16H26F2O3
Molecular Weight304.38 g/mol
Exact Mass304.19
IUPAC Name13,13-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol
SMILESCOC1C=CCCCC(F)(F)COCC(C)=CC(C)C1O
InChIInChI=1S/C16H26F2O3/c1-12-9-13(2)15(19)14(20-3)7-5-4-6-8-16(17,18)11-21-10-12/h5,7,9,13-15,19H,4,6,8,10-11H2,1-3H3
InChIKeyLBESTASVPNMDFB-UHFFFAOYSA-N
XLogP3.34
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 53.34
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 13,13-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol?
The IUPAC name of 13,13-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol (CID 78044103) is 13,13-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol.
What is the SMILES notation for 13,13-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol?
The canonical SMILES for 13,13-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol is COC1C=CCCCC(F)(F)COCC(C)=CC(C)C1O.
What is the InChIKey of 13,13-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol?
The InChIKey is LBESTASVPNMDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F2O3/c1-12-9-13(2)15(19)14(20-3)7-5-4-6-8-16(17,18)11-21-10-12/h5,7,9,13-15,19H,4,6,8,10-11H2,1-3H3.
What are the key properties of 13,13-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol?
13,13-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol has a molecular weight of 304.38 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13,13-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol is sourced from PubChem (CID 78044103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).