12,12-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol

C16H26F2O3 — CID 78044101

IUPAC12,12-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol
SMILESCOC1C=CCCC(F)(F)CCOCC(C)=CC(C)C1O
InChIInChI=1S/C16H26F2O3/c1-12-10-13(2)15(19)14(20-3)6-4-5-7-16(17,18)8-9-21-11-12/h4,6,10,13-15,19H,5,7-9,11H2,1-3H3
InChIKeyBDOOAYGKNJNANL-UHFFFAOYSA-N
MW304.38 g/mol
LogP3.34
Rot. Bonds1

About 12,12-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol

12,12-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol (PubChem CID 78044101) has the molecular formula C16H26F2O3 and a molecular weight of 304.38 g/mol. Its IUPAC name is 12,12-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol.

Molecular Properties

Compound Name12,12-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol
PubChem CID78044101
Molecular FormulaC16H26F2O3
Molecular Weight304.38 g/mol
Exact Mass304.19
IUPAC Name12,12-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol
SMILESCOC1C=CCCC(F)(F)CCOCC(C)=CC(C)C1O
InChIInChI=1S/C16H26F2O3/c1-12-10-13(2)15(19)14(20-3)6-4-5-7-16(17,18)8-9-21-11-12/h4,6,10,13-15,19H,5,7-9,11H2,1-3H3
InChIKeyBDOOAYGKNJNANL-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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Related Compounds

(5R,6S,7S)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol
CID 90960920
(5R,6S,7S)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol
CID 90873235
(1S,2R,3Z,12E,14S)-14-methoxy-2,4-dimethyl-7-(trifluoromethyl)cyclotetradeca-3,12-diene-1,7-diol
CID 11348675
(2R,14S)-14-methoxy-2,4-dimethyl-7-(trifluoromethyl)cyclotetradeca-3,12-diene-1,7-diol
CID 91391151
[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl] acetate
CID 121257118
(1S,2R,14S)-14-methoxy-2,4-dimethylcyclotetradeca-3,12-diene-1,7-diol
CID 90960130
(1S,2R,3Z,12E)-14-methoxy-2,4-dimethylcyclotetradeca-3,12-diene-1,7-diol
CID 67992687
(4E,6S,7S,8S,9E)-7-hydroxy-8-methoxy-4,6-dimethylcyclotetradeca-4,9-dien-1-one
CID 45100507
2-[[7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid
CID 77143389
2-[[(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid
CID 66563295
(1S,2R,3Z,7R,12E,14S)-7-amino-14-methoxy-2,4-dimethylcyclotetradeca-3,12-dien-1-ol;hydrochloride
CID 71488225
2-[[(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,12-trimethyl-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid
CID 70856200

Frequently Asked Questions

What is the IUPAC name of 12,12-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol?
The IUPAC name of 12,12-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol (CID 78044101) is 12,12-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol.
What is the SMILES notation for 12,12-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol?
The canonical SMILES for 12,12-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol is COC1C=CCCC(F)(F)CCOCC(C)=CC(C)C1O.
What is the InChIKey of 12,12-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol?
The InChIKey is BDOOAYGKNJNANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F2O3/c1-12-10-13(2)15(19)14(20-3)6-4-5-7-16(17,18)8-9-21-11-12/h4,6,10,13-15,19H,5,7-9,11H2,1-3H3.
What are the key properties of 12,12-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol?
12,12-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 12,12-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol is sourced from PubChem (CID 78044101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).