methyl 4-(fluoromethyl)-4-(1-hydroxyethenyl)cyclohexane-1-carboxylate

C11H17FO3 — CID 144882284

IUPACmethyl 4-(fluoromethyl)-4-(1-hydroxyethenyl)cyclohexane-1-carboxylate
SMILESC=C(O)C1(CF)CCC(C(=O)OC)CC1
InChIInChI=1S/C11H17FO3/c1-8(13)11(7-12)5-3-9(4-6-11)10(14)15-2/h9,13H,1,3-7H2,2H3
InChIKeyPCDOWDODPNYIGT-UHFFFAOYSA-N
MW216.25 g/mol
LogP2.38
Rot. Bonds3

About methyl 4-(fluoromethyl)-4-(1-hydroxyethenyl)cyclohexane-1-carboxylate

methyl 4-(fluoromethyl)-4-(1-hydroxyethenyl)cyclohexane-1-carboxylate (PubChem CID 144882284) has the molecular formula C11H17FO3 and a molecular weight of 216.25 g/mol. Its IUPAC name is methyl 4-(fluoromethyl)-4-(1-hydroxyethenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(fluoromethyl)-4-(1-hydroxyethenyl)cyclohexane-1-carboxylate
PubChem CID144882284
Molecular FormulaC11H17FO3
Molecular Weight216.25 g/mol
Exact Mass216.12
IUPAC Namemethyl 4-(fluoromethyl)-4-(1-hydroxyethenyl)cyclohexane-1-carboxylate
SMILESC=C(O)C1(CF)CCC(C(=O)OC)CC1
InChIInChI=1S/C11H17FO3/c1-8(13)11(7-12)5-3-9(4-6-11)10(14)15-2/h9,13H,1,3-7H2,2H3
InChIKeyPCDOWDODPNYIGT-UHFFFAOYSA-N
XLogP2.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.25
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(fluoromethyl)-4-(1-hydroxyethenyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(fluoromethyl)-4-(1-hydroxyethenyl)cyclohexane-1-carboxylate (CID 144882284) is methyl 4-(fluoromethyl)-4-(1-hydroxyethenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(fluoromethyl)-4-(1-hydroxyethenyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(fluoromethyl)-4-(1-hydroxyethenyl)cyclohexane-1-carboxylate is C=C(O)C1(CF)CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 4-(fluoromethyl)-4-(1-hydroxyethenyl)cyclohexane-1-carboxylate?
The InChIKey is PCDOWDODPNYIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FO3/c1-8(13)11(7-12)5-3-9(4-6-11)10(14)15-2/h9,13H,1,3-7H2,2H3.
What are the key properties of methyl 4-(fluoromethyl)-4-(1-hydroxyethenyl)cyclohexane-1-carboxylate?
methyl 4-(fluoromethyl)-4-(1-hydroxyethenyl)cyclohexane-1-carboxylate has a molecular weight of 216.25 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(fluoromethyl)-4-(1-hydroxyethenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 144882284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).