4-[1-(ethoxymethoxy)-1,2,2,2-tetrafluoroethyl]tricyclo[6.2.1.02,7]undec-9-en-3-ol

C16H22F4O3 — CID 58621749

IUPAC4-[1-(ethoxymethoxy)-1,2,2,2-tetrafluoroethyl]tricyclo[6.2.1.02,7]undec-9-en-3-ol
SMILESCCOCOC(F)(C1CCC2C3C=CC(C3)C2C1O)C(F)(F)F
InChIInChI=1S/C16H22F4O3/c1-2-22-8-23-15(17,16(18,19)20)12-6-5-11-9-3-4-10(7-9)13(11)14(12)21/h3-4,9-14,21H,2,5-8H2,1H3
InChIKeyPXAKAAYBAIYLGD-UHFFFAOYSA-N
MW338.34 g/mol
LogP3.43
Rot. Bonds5

About 4-[1-(ethoxymethoxy)-1,2,2,2-tetrafluoroethyl]tricyclo[6.2.1.02,7]undec-9-en-3-ol

4-[1-(ethoxymethoxy)-1,2,2,2-tetrafluoroethyl]tricyclo[6.2.1.02,7]undec-9-en-3-ol (PubChem CID 58621749) has the molecular formula C16H22F4O3 and a molecular weight of 338.34 g/mol. Its IUPAC name is 4-[1-(ethoxymethoxy)-1,2,2,2-tetrafluoroethyl]tricyclo[6.2.1.02,7]undec-9-en-3-ol.

Molecular Properties

Compound Name4-[1-(ethoxymethoxy)-1,2,2,2-tetrafluoroethyl]tricyclo[6.2.1.02,7]undec-9-en-3-ol
PubChem CID58621749
Molecular FormulaC16H22F4O3
Molecular Weight338.34 g/mol
Exact Mass338.15
IUPAC Name4-[1-(ethoxymethoxy)-1,2,2,2-tetrafluoroethyl]tricyclo[6.2.1.02,7]undec-9-en-3-ol
SMILESCCOCOC(F)(C1CCC2C3C=CC(C3)C2C1O)C(F)(F)F
InChIInChI=1S/C16H22F4O3/c1-2-22-8-23-15(17,16(18,19)20)12-6-5-11-9-3-4-10(7-9)13(11)14(12)21/h3-4,9-14,21H,2,5-8H2,1H3
InChIKeyPXAKAAYBAIYLGD-UHFFFAOYSA-N
XLogP3.43
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(ethoxymethoxy)-1,2,2,2-tetrafluoroethyl]tricyclo[6.2.1.02,7]undec-9-en-3-ol?
The IUPAC name of 4-[1-(ethoxymethoxy)-1,2,2,2-tetrafluoroethyl]tricyclo[6.2.1.02,7]undec-9-en-3-ol (CID 58621749) is 4-[1-(ethoxymethoxy)-1,2,2,2-tetrafluoroethyl]tricyclo[6.2.1.02,7]undec-9-en-3-ol.
What is the SMILES notation for 4-[1-(ethoxymethoxy)-1,2,2,2-tetrafluoroethyl]tricyclo[6.2.1.02,7]undec-9-en-3-ol?
The canonical SMILES for 4-[1-(ethoxymethoxy)-1,2,2,2-tetrafluoroethyl]tricyclo[6.2.1.02,7]undec-9-en-3-ol is CCOCOC(F)(C1CCC2C3C=CC(C3)C2C1O)C(F)(F)F.
What is the InChIKey of 4-[1-(ethoxymethoxy)-1,2,2,2-tetrafluoroethyl]tricyclo[6.2.1.02,7]undec-9-en-3-ol?
The InChIKey is PXAKAAYBAIYLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F4O3/c1-2-22-8-23-15(17,16(18,19)20)12-6-5-11-9-3-4-10(7-9)13(11)14(12)21/h3-4,9-14,21H,2,5-8H2,1H3.
What are the key properties of 4-[1-(ethoxymethoxy)-1,2,2,2-tetrafluoroethyl]tricyclo[6.2.1.02,7]undec-9-en-3-ol?
4-[1-(ethoxymethoxy)-1,2,2,2-tetrafluoroethyl]tricyclo[6.2.1.02,7]undec-9-en-3-ol has a molecular weight of 338.34 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(ethoxymethoxy)-1,2,2,2-tetrafluoroethyl]tricyclo[6.2.1.02,7]undec-9-en-3-ol is sourced from PubChem (CID 58621749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).