[1,1,1,2,3,3,4,4,5,6,6,6-dodecafluoro-5-(trifluoromethyl)hexan-2-yl] 2-methylpent-2-enoate

C13H9F15O2 — CID 175108988

IUPAC[1,1,1,2,3,3,4,4,5,6,6,6-dodecafluoro-5-(trifluoromethyl)hexan-2-yl] 2-methylpent-2-enoate
SMILESCCC=C(C)C(=O)OC(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H9F15O2/c1-3-4-5(2)6(29)30-10(19,13(26,27)28)9(17,18)8(15,16)7(14,11(20,21)22)12(23,24)25/h4H,3H2,1-2H3
InChIKeyGGJUEHUYEFLJKC-UHFFFAOYSA-N
MW482.18 g/mol
LogP6.22
Rot. Bonds6

About [1,1,1,2,3,3,4,4,5,6,6,6-dodecafluoro-5-(trifluoromethyl)hexan-2-yl] 2-methylpent-2-enoate

[1,1,1,2,3,3,4,4,5,6,6,6-dodecafluoro-5-(trifluoromethyl)hexan-2-yl] 2-methylpent-2-enoate (PubChem CID 175108988) has the molecular formula C13H9F15O2 and a molecular weight of 482.18 g/mol. Its IUPAC name is [1,1,1,2,3,3,4,4,5,6,6,6-dodecafluoro-5-(trifluoromethyl)hexan-2-yl] 2-methylpent-2-enoate.

Molecular Properties

Compound Name[1,1,1,2,3,3,4,4,5,6,6,6-dodecafluoro-5-(trifluoromethyl)hexan-2-yl] 2-methylpent-2-enoate
PubChem CID175108988
Molecular FormulaC13H9F15O2
Molecular Weight482.18 g/mol
Exact Mass482.04
IUPAC Name[1,1,1,2,3,3,4,4,5,6,6,6-dodecafluoro-5-(trifluoromethyl)hexan-2-yl] 2-methylpent-2-enoate
SMILESCCC=C(C)C(=O)OC(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H9F15O2/c1-3-4-5(2)6(29)30-10(19,13(26,27)28)9(17,18)8(15,16)7(14,11(20,21)22)12(23,24)25/h4H,3H2,1-2H3
InChIKeyGGJUEHUYEFLJKC-UHFFFAOYSA-N
XLogP6.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.18
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [1,1,1,2,3,3,4,4,5,6,6,6-dodecafluoro-5-(trifluoromethyl)hexan-2-yl] 2-methylpent-2-enoate?
The IUPAC name of [1,1,1,2,3,3,4,4,5,6,6,6-dodecafluoro-5-(trifluoromethyl)hexan-2-yl] 2-methylpent-2-enoate (CID 175108988) is [1,1,1,2,3,3,4,4,5,6,6,6-dodecafluoro-5-(trifluoromethyl)hexan-2-yl] 2-methylpent-2-enoate.
What is the SMILES notation for [1,1,1,2,3,3,4,4,5,6,6,6-dodecafluoro-5-(trifluoromethyl)hexan-2-yl] 2-methylpent-2-enoate?
The canonical SMILES for [1,1,1,2,3,3,4,4,5,6,6,6-dodecafluoro-5-(trifluoromethyl)hexan-2-yl] 2-methylpent-2-enoate is CCC=C(C)C(=O)OC(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [1,1,1,2,3,3,4,4,5,6,6,6-dodecafluoro-5-(trifluoromethyl)hexan-2-yl] 2-methylpent-2-enoate?
The InChIKey is GGJUEHUYEFLJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F15O2/c1-3-4-5(2)6(29)30-10(19,13(26,27)28)9(17,18)8(15,16)7(14,11(20,21)22)12(23,24)25/h4H,3H2,1-2H3.
What are the key properties of [1,1,1,2,3,3,4,4,5,6,6,6-dodecafluoro-5-(trifluoromethyl)hexan-2-yl] 2-methylpent-2-enoate?
[1,1,1,2,3,3,4,4,5,6,6,6-dodecafluoro-5-(trifluoromethyl)hexan-2-yl] 2-methylpent-2-enoate has a molecular weight of 482.18 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,2,3,3,4,4,5,6,6,6-dodecafluoro-5-(trifluoromethyl)hexan-2-yl] 2-methylpent-2-enoate is sourced from PubChem (CID 175108988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).