[2-[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

C16H14F10O5 — CID 58789604

IUPAC[2-[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(COC(=O)C1CC2C=CC1C2)OC(C(F)(F)F)C(F)(F)C(O)(C(F)F)C(F)(F)F
InChIInChI=1S/C16H14F10O5/c17-12(18)13(29,16(24,25)26)14(19,20)11(15(21,22)23)31-9(27)5-30-10(28)8-4-6-1-2-7(8)3-6/h1-2,6-8,11-12,29H,3-5H2
InChIKeyBDCRXNVVNQNENS-UHFFFAOYSA-N
MW476.26 g/mol
LogP3.41
Rot. Bonds7

About [2-[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

[2-[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 58789604) has the molecular formula C16H14F10O5 and a molecular weight of 476.26 g/mol. Its IUPAC name is [2-[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID58789604
Molecular FormulaC16H14F10O5
Molecular Weight476.26 g/mol
Exact Mass476.07
IUPAC Name[2-[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(COC(=O)C1CC2C=CC1C2)OC(C(F)(F)F)C(F)(F)C(O)(C(F)F)C(F)(F)F
InChIInChI=1S/C16H14F10O5/c17-12(18)13(29,16(24,25)26)14(19,20)11(15(21,22)23)31-9(27)5-30-10(28)8-4-6-1-2-7(8)3-6/h1-2,6-8,11-12,29H,3-5H2
InChIKeyBDCRXNVVNQNENS-UHFFFAOYSA-N
XLogP3.41
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.26
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [2-[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 58789604) is [2-[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [2-[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [2-[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(COC(=O)C1CC2C=CC1C2)OC(C(F)(F)F)C(F)(F)C(O)(C(F)F)C(F)(F)F.
What is the InChIKey of [2-[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is BDCRXNVVNQNENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F10O5/c17-12(18)13(29,16(24,25)26)14(19,20)11(15(21,22)23)31-9(27)5-30-10(28)8-4-6-1-2-7(8)3-6/h1-2,6-8,11-12,29H,3-5H2.
What are the key properties of [2-[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[2-[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 476.26 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 58789604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).