methyl 3,3-difluoro-1-(8-hydroxyoctyl)cyclobutane-1-carboxylate

C14H24F2O3 — CID 155658226

IUPACmethyl 3,3-difluoro-1-(8-hydroxyoctyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(CCCCCCCCO)CC(F)(F)C1
InChIInChI=1S/C14H24F2O3/c1-19-12(18)13(10-14(15,16)11-13)8-6-4-2-3-5-7-9-17/h17H,2-11H2,1H3
InChIKeyQMEVKPAPYGFLRE-UHFFFAOYSA-N
MW278.34 g/mol
LogP3.30
Rot. Bonds9

About methyl 3,3-difluoro-1-(8-hydroxyoctyl)cyclobutane-1-carboxylate

methyl 3,3-difluoro-1-(8-hydroxyoctyl)cyclobutane-1-carboxylate (PubChem CID 155658226) has the molecular formula C14H24F2O3 and a molecular weight of 278.34 g/mol. Its IUPAC name is methyl 3,3-difluoro-1-(8-hydroxyoctyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3,3-difluoro-1-(8-hydroxyoctyl)cyclobutane-1-carboxylate
PubChem CID155658226
Molecular FormulaC14H24F2O3
Molecular Weight278.34 g/mol
Exact Mass278.17
IUPAC Namemethyl 3,3-difluoro-1-(8-hydroxyoctyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(CCCCCCCCO)CC(F)(F)C1
InChIInChI=1S/C14H24F2O3/c1-19-12(18)13(10-14(15,16)11-13)8-6-4-2-3-5-7-9-17/h17H,2-11H2,1H3
InChIKeyQMEVKPAPYGFLRE-UHFFFAOYSA-N
XLogP3.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3-difluoro-1-(8-hydroxyoctyl)cyclobutane-1-carboxylate?
The IUPAC name of methyl 3,3-difluoro-1-(8-hydroxyoctyl)cyclobutane-1-carboxylate (CID 155658226) is methyl 3,3-difluoro-1-(8-hydroxyoctyl)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3,3-difluoro-1-(8-hydroxyoctyl)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3,3-difluoro-1-(8-hydroxyoctyl)cyclobutane-1-carboxylate is COC(=O)C1(CCCCCCCCO)CC(F)(F)C1.
What is the InChIKey of methyl 3,3-difluoro-1-(8-hydroxyoctyl)cyclobutane-1-carboxylate?
The InChIKey is QMEVKPAPYGFLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F2O3/c1-19-12(18)13(10-14(15,16)11-13)8-6-4-2-3-5-7-9-17/h17H,2-11H2,1H3.
What are the key properties of methyl 3,3-difluoro-1-(8-hydroxyoctyl)cyclobutane-1-carboxylate?
methyl 3,3-difluoro-1-(8-hydroxyoctyl)cyclobutane-1-carboxylate has a molecular weight of 278.34 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-difluoro-1-(8-hydroxyoctyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 155658226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).