3,3,6,6,7,7,10,10,10-nonafluorodecyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C18H21F9O2 — CID 88894463

IUPAC3,3,6,6,7,7,10,10,10-nonafluorodecyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCCC(F)(F)CCC(F)(F)C(F)(F)CCC(F)(F)F)C1CC2C=CC1C2
InChIInChI=1S/C18H21F9O2/c19-15(20,3-4-16(21,22)17(23,24)5-6-18(25,26)27)7-8-29-14(28)13-10-11-1-2-12(13)9-11/h1-2,11-13H,3-10H2
InChIKeyHXYHWUSHGNVATN-UHFFFAOYSA-N
MW440.35 g/mol
LogP6.16
Rot. Bonds10

About 3,3,6,6,7,7,10,10,10-nonafluorodecyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

3,3,6,6,7,7,10,10,10-nonafluorodecyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 88894463) has the molecular formula C18H21F9O2 and a molecular weight of 440.35 g/mol. Its IUPAC name is 3,3,6,6,7,7,10,10,10-nonafluorodecyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name3,3,6,6,7,7,10,10,10-nonafluorodecyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID88894463
Molecular FormulaC18H21F9O2
Molecular Weight440.35 g/mol
Exact Mass440.14
IUPAC Name3,3,6,6,7,7,10,10,10-nonafluorodecyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCCC(F)(F)CCC(F)(F)C(F)(F)CCC(F)(F)F)C1CC2C=CC1C2
InChIInChI=1S/C18H21F9O2/c19-15(20,3-4-16(21,22)17(23,24)5-6-18(25,26)27)7-8-29-14(28)13-10-11-1-2-12(13)9-11/h1-2,11-13H,3-10H2
InChIKeyHXYHWUSHGNVATN-UHFFFAOYSA-N
XLogP6.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.35
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,6,6,7,7,10,10,10-nonafluorodecyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 3,3,6,6,7,7,10,10,10-nonafluorodecyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 88894463) is 3,3,6,6,7,7,10,10,10-nonafluorodecyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 3,3,6,6,7,7,10,10,10-nonafluorodecyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 3,3,6,6,7,7,10,10,10-nonafluorodecyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(OCCC(F)(F)CCC(F)(F)C(F)(F)CCC(F)(F)F)C1CC2C=CC1C2.
What is the InChIKey of 3,3,6,6,7,7,10,10,10-nonafluorodecyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is HXYHWUSHGNVATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F9O2/c19-15(20,3-4-16(21,22)17(23,24)5-6-18(25,26)27)7-8-29-14(28)13-10-11-1-2-12(13)9-11/h1-2,11-13H,3-10H2.
What are the key properties of 3,3,6,6,7,7,10,10,10-nonafluorodecyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
3,3,6,6,7,7,10,10,10-nonafluorodecyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 440.35 g/mol, XLogP of 6.16, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6,6,7,7,10,10,10-nonafluorodecyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 88894463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).