3-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-fluorobenzoate

C21H24FO3- — CID 170686601

IUPAC3-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-fluorobenzoate
SMILESCCC1(Oc2cc(C(=O)[O-])ccc2F)CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C21H25FO3/c1-2-21(25-17-9-13(20(23)24)5-6-16(17)22)10-14-8-15(21)19-12-4-3-11(7-12)18(14)19/h5-6,9,11-12,14-15,18-19H,2-4,7-8,10H2,1H3,(H,23,24)/p-1
InChIKeyJFVXQXFWKUBLPW-UHFFFAOYSA-M
MW343.42 g/mol
LogP3.42
Rot. Bonds4

About 3-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-fluorobenzoate

3-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-fluorobenzoate (PubChem CID 170686601) has the molecular formula C21H24FO3- and a molecular weight of 343.42 g/mol. Its IUPAC name is 3-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-fluorobenzoate.

Molecular Properties

Compound Name3-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-fluorobenzoate
PubChem CID170686601
Molecular FormulaC21H24FO3-
Molecular Weight343.42 g/mol
Exact Mass343.17
IUPAC Name3-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-fluorobenzoate
SMILESCCC1(Oc2cc(C(=O)[O-])ccc2F)CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C21H25FO3/c1-2-21(25-17-9-13(20(23)24)5-6-16(17)22)10-14-8-15(21)19-12-4-3-11(7-12)18(14)19/h5-6,9,11-12,14-15,18-19H,2-4,7-8,10H2,1H3,(H,23,24)/p-1
InChIKeyJFVXQXFWKUBLPW-UHFFFAOYSA-M
XLogP3.42
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-fluorobenzoate?
The IUPAC name of 3-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-fluorobenzoate (CID 170686601) is 3-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-fluorobenzoate.
What is the SMILES notation for 3-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-fluorobenzoate?
The canonical SMILES for 3-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-fluorobenzoate is CCC1(Oc2cc(C(=O)[O-])ccc2F)CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of 3-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-fluorobenzoate?
The InChIKey is JFVXQXFWKUBLPW-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H25FO3/c1-2-21(25-17-9-13(20(23)24)5-6-16(17)22)10-14-8-15(21)19-12-4-3-11(7-12)18(14)19/h5-6,9,11-12,14-15,18-19H,2-4,7-8,10H2,1H3,(H,23,24)/p-1.
What are the key properties of 3-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-fluorobenzoate?
3-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-fluorobenzoate has a molecular weight of 343.42 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-fluorobenzoate is sourced from PubChem (CID 170686601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).