(E)-2,2,3,3,4,4,5,5,6,6,7,8,9,9,10,10,10-heptadecafluorodec-7-enoic acid

C10HF17O2 — CID 139596126

IUPAC(E)-2,2,3,3,4,4,5,5,6,6,7,8,9,9,10,10,10-heptadecafluorodec-7-enoic acid
SMILESO=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C(F)=C(\F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10HF17O2/c11-1(2(12)5(15,16)10(25,26)27)4(13,14)7(19,20)9(23,24)8(21,22)6(17,18)3(28)29/h(H,28,29)/b2-1+
InChIKeyMSJUPIYQOIUUBT-OWOJBTEDSA-N
MW476.08 g/mol
LogP5.60
Rot. Bonds7

About (E)-2,2,3,3,4,4,5,5,6,6,7,8,9,9,10,10,10-heptadecafluorodec-7-enoic acid

(E)-2,2,3,3,4,4,5,5,6,6,7,8,9,9,10,10,10-heptadecafluorodec-7-enoic acid (PubChem CID 139596126) has the molecular formula C10HF17O2 and a molecular weight of 476.08 g/mol. Its IUPAC name is (E)-2,2,3,3,4,4,5,5,6,6,7,8,9,9,10,10,10-heptadecafluorodec-7-enoic acid.

Molecular Properties

Compound Name(E)-2,2,3,3,4,4,5,5,6,6,7,8,9,9,10,10,10-heptadecafluorodec-7-enoic acid
PubChem CID139596126
Molecular FormulaC10HF17O2
Molecular Weight476.08 g/mol
Exact Mass475.97
IUPAC Name(E)-2,2,3,3,4,4,5,5,6,6,7,8,9,9,10,10,10-heptadecafluorodec-7-enoic acid
SMILESO=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C(F)=C(\F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10HF17O2/c11-1(2(12)5(15,16)10(25,26)27)4(13,14)7(19,20)9(23,24)8(21,22)6(17,18)3(28)29/h(H,28,29)/b2-1+
InChIKeyMSJUPIYQOIUUBT-OWOJBTEDSA-N
XLogP5.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.08
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2,2,3,3,4,4,5,5,6,6,7,8,9,9,10,10,10-heptadecafluorodec-7-enoic acid?
The IUPAC name of (E)-2,2,3,3,4,4,5,5,6,6,7,8,9,9,10,10,10-heptadecafluorodec-7-enoic acid (CID 139596126) is (E)-2,2,3,3,4,4,5,5,6,6,7,8,9,9,10,10,10-heptadecafluorodec-7-enoic acid.
What is the SMILES notation for (E)-2,2,3,3,4,4,5,5,6,6,7,8,9,9,10,10,10-heptadecafluorodec-7-enoic acid?
The canonical SMILES for (E)-2,2,3,3,4,4,5,5,6,6,7,8,9,9,10,10,10-heptadecafluorodec-7-enoic acid is O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C(F)=C(\F)C(F)(F)C(F)(F)F.
What is the InChIKey of (E)-2,2,3,3,4,4,5,5,6,6,7,8,9,9,10,10,10-heptadecafluorodec-7-enoic acid?
The InChIKey is MSJUPIYQOIUUBT-OWOJBTEDSA-N. The full InChI is InChI=1S/C10HF17O2/c11-1(2(12)5(15,16)10(25,26)27)4(13,14)7(19,20)9(23,24)8(21,22)6(17,18)3(28)29/h(H,28,29)/b2-1+.
What are the key properties of (E)-2,2,3,3,4,4,5,5,6,6,7,8,9,9,10,10,10-heptadecafluorodec-7-enoic acid?
(E)-2,2,3,3,4,4,5,5,6,6,7,8,9,9,10,10,10-heptadecafluorodec-7-enoic acid has a molecular weight of 476.08 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,2,3,3,4,4,5,5,6,6,7,8,9,9,10,10,10-heptadecafluorodec-7-enoic acid is sourced from PubChem (CID 139596126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).