2-methoxy-5-(2,2,3,3,3-pentafluoropropyl)cyclohexa-1,3-diene-1,4-diol

C10H11F5O3 — CID 162565456

IUPAC2-methoxy-5-(2,2,3,3,3-pentafluoropropyl)cyclohexa-1,3-diene-1,4-diol
SMILESCOC1=C(O)CC(CC(F)(F)C(F)(F)F)C(O)=C1
InChIInChI=1S/C10H11F5O3/c1-18-8-3-6(16)5(2-7(8)17)4-9(11,12)10(13,14)15/h3,5,16-17H,2,4H2,1H3
InChIKeyKOEYAHWKILDCBQ-UHFFFAOYSA-N
MW274.19 g/mol
LogP3.45
Rot. Bonds3

About 2-methoxy-5-(2,2,3,3,3-pentafluoropropyl)cyclohexa-1,3-diene-1,4-diol

2-methoxy-5-(2,2,3,3,3-pentafluoropropyl)cyclohexa-1,3-diene-1,4-diol (PubChem CID 162565456) has the molecular formula C10H11F5O3 and a molecular weight of 274.19 g/mol. Its IUPAC name is 2-methoxy-5-(2,2,3,3,3-pentafluoropropyl)cyclohexa-1,3-diene-1,4-diol.

Molecular Properties

Compound Name2-methoxy-5-(2,2,3,3,3-pentafluoropropyl)cyclohexa-1,3-diene-1,4-diol
PubChem CID162565456
Molecular FormulaC10H11F5O3
Molecular Weight274.19 g/mol
Exact Mass274.06
IUPAC Name2-methoxy-5-(2,2,3,3,3-pentafluoropropyl)cyclohexa-1,3-diene-1,4-diol
SMILESCOC1=C(O)CC(CC(F)(F)C(F)(F)F)C(O)=C1
InChIInChI=1S/C10H11F5O3/c1-18-8-3-6(16)5(2-7(8)17)4-9(11,12)10(13,14)15/h3,5,16-17H,2,4H2,1H3
InChIKeyKOEYAHWKILDCBQ-UHFFFAOYSA-N
XLogP3.45
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(2,2,3,3,3-pentafluoropropyl)cyclohexa-1,3-diene-1,4-diol?
The IUPAC name of 2-methoxy-5-(2,2,3,3,3-pentafluoropropyl)cyclohexa-1,3-diene-1,4-diol (CID 162565456) is 2-methoxy-5-(2,2,3,3,3-pentafluoropropyl)cyclohexa-1,3-diene-1,4-diol.
What is the SMILES notation for 2-methoxy-5-(2,2,3,3,3-pentafluoropropyl)cyclohexa-1,3-diene-1,4-diol?
The canonical SMILES for 2-methoxy-5-(2,2,3,3,3-pentafluoropropyl)cyclohexa-1,3-diene-1,4-diol is COC1=C(O)CC(CC(F)(F)C(F)(F)F)C(O)=C1.
What is the InChIKey of 2-methoxy-5-(2,2,3,3,3-pentafluoropropyl)cyclohexa-1,3-diene-1,4-diol?
The InChIKey is KOEYAHWKILDCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F5O3/c1-18-8-3-6(16)5(2-7(8)17)4-9(11,12)10(13,14)15/h3,5,16-17H,2,4H2,1H3.
What are the key properties of 2-methoxy-5-(2,2,3,3,3-pentafluoropropyl)cyclohexa-1,3-diene-1,4-diol?
2-methoxy-5-(2,2,3,3,3-pentafluoropropyl)cyclohexa-1,3-diene-1,4-diol has a molecular weight of 274.19 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(2,2,3,3,3-pentafluoropropyl)cyclohexa-1,3-diene-1,4-diol is sourced from PubChem (CID 162565456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).