(E)-5,5,6,6,6-pentafluoro-3-propan-2-yloxycarbonylhex-2-enoic acid

C10H11F5O4 — CID 118413356

IUPAC(E)-5,5,6,6,6-pentafluoro-3-propan-2-yloxycarbonylhex-2-enoic acid
SMILESCC(C)OC(=O)/C(=C/C(=O)O)CC(F)(F)C(F)(F)F
InChIInChI=1S/C10H11F5O4/c1-5(2)19-8(18)6(3-7(16)17)4-9(11,12)10(13,14)15/h3,5H,4H2,1-2H3,(H,16,17)/b6-3+
InChIKeyAVRSJPXLRFQFGX-ZZXKWVIFSA-N
MW290.18 g/mol
LogP2.54
Rot. Bonds5

About (E)-5,5,6,6,6-pentafluoro-3-propan-2-yloxycarbonylhex-2-enoic acid

(E)-5,5,6,6,6-pentafluoro-3-propan-2-yloxycarbonylhex-2-enoic acid (PubChem CID 118413356) has the molecular formula C10H11F5O4 and a molecular weight of 290.18 g/mol. Its IUPAC name is (E)-5,5,6,6,6-pentafluoro-3-propan-2-yloxycarbonylhex-2-enoic acid.

Molecular Properties

Compound Name(E)-5,5,6,6,6-pentafluoro-3-propan-2-yloxycarbonylhex-2-enoic acid
PubChem CID118413356
Molecular FormulaC10H11F5O4
Molecular Weight290.18 g/mol
Exact Mass290.06
IUPAC Name(E)-5,5,6,6,6-pentafluoro-3-propan-2-yloxycarbonylhex-2-enoic acid
SMILESCC(C)OC(=O)/C(=C/C(=O)O)CC(F)(F)C(F)(F)F
InChIInChI=1S/C10H11F5O4/c1-5(2)19-8(18)6(3-7(16)17)4-9(11,12)10(13,14)15/h3,5H,4H2,1-2H3,(H,16,17)/b6-3+
InChIKeyAVRSJPXLRFQFGX-ZZXKWVIFSA-N
XLogP2.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.18
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-5,5,6,6,6-pentafluoro-3-propan-2-yloxycarbonylhex-2-enoic acid?
The IUPAC name of (E)-5,5,6,6,6-pentafluoro-3-propan-2-yloxycarbonylhex-2-enoic acid (CID 118413356) is (E)-5,5,6,6,6-pentafluoro-3-propan-2-yloxycarbonylhex-2-enoic acid.
What is the SMILES notation for (E)-5,5,6,6,6-pentafluoro-3-propan-2-yloxycarbonylhex-2-enoic acid?
The canonical SMILES for (E)-5,5,6,6,6-pentafluoro-3-propan-2-yloxycarbonylhex-2-enoic acid is CC(C)OC(=O)/C(=C/C(=O)O)CC(F)(F)C(F)(F)F.
What is the InChIKey of (E)-5,5,6,6,6-pentafluoro-3-propan-2-yloxycarbonylhex-2-enoic acid?
The InChIKey is AVRSJPXLRFQFGX-ZZXKWVIFSA-N. The full InChI is InChI=1S/C10H11F5O4/c1-5(2)19-8(18)6(3-7(16)17)4-9(11,12)10(13,14)15/h3,5H,4H2,1-2H3,(H,16,17)/b6-3+.
What are the key properties of (E)-5,5,6,6,6-pentafluoro-3-propan-2-yloxycarbonylhex-2-enoic acid?
(E)-5,5,6,6,6-pentafluoro-3-propan-2-yloxycarbonylhex-2-enoic acid has a molecular weight of 290.18 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5,5,6,6,6-pentafluoro-3-propan-2-yloxycarbonylhex-2-enoic acid is sourced from PubChem (CID 118413356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).