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

C14H11F15O3 — CID 175225858

IUPAC[1,1,1,2,2,3,4,4,5,6,6,6-dodecafluoro-5-(trifluoromethyl)hexan-3-yl] 2-ethylidene-4-hydroxypentanoate
SMILESCC=C(CC(C)O)C(=O)OC(F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H11F15O3/c1-3-6(4-5(2)30)7(31)32-11(20,10(18,19)14(27,28)29)9(16,17)8(15,12(21,22)23)13(24,25)26/h3,5,30H,4H2,1-2H3
InChIKeyPTVQCDNTMVGDOZ-UHFFFAOYSA-N
MW512.21 g/mol
LogP5.58
Rot. Bonds7

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

[1,1,1,2,2,3,4,4,5,6,6,6-dodecafluoro-5-(trifluoromethyl)hexan-3-yl] 2-ethylidene-4-hydroxypentanoate (PubChem CID 175225858) has the molecular formula C14H11F15O3 and a molecular weight of 512.21 g/mol. Its IUPAC name is [1,1,1,2,2,3,4,4,5,6,6,6-dodecafluoro-5-(trifluoromethyl)hexan-3-yl] 2-ethylidene-4-hydroxypentanoate.

Molecular Properties

Compound Name[1,1,1,2,2,3,4,4,5,6,6,6-dodecafluoro-5-(trifluoromethyl)hexan-3-yl] 2-ethylidene-4-hydroxypentanoate
PubChem CID175225858
Molecular FormulaC14H11F15O3
Molecular Weight512.21 g/mol
Exact Mass512.05
IUPAC Name[1,1,1,2,2,3,4,4,5,6,6,6-dodecafluoro-5-(trifluoromethyl)hexan-3-yl] 2-ethylidene-4-hydroxypentanoate
SMILESCC=C(CC(C)O)C(=O)OC(F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H11F15O3/c1-3-6(4-5(2)30)7(31)32-11(20,10(18,19)14(27,28)29)9(16,17)8(15,12(21,22)23)13(24,25)26/h3,5,30H,4H2,1-2H3
InChIKeyPTVQCDNTMVGDOZ-UHFFFAOYSA-N
XLogP5.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.21
LogP ≤ 55.58
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 [1,1,1,2,2,3,4,4,5,6,6,6-dodecafluoro-5-(trifluoromethyl)hexan-3-yl] 2-ethylidene-4-hydroxypentanoate?
The IUPAC name of [1,1,1,2,2,3,4,4,5,6,6,6-dodecafluoro-5-(trifluoromethyl)hexan-3-yl] 2-ethylidene-4-hydroxypentanoate (CID 175225858) is [1,1,1,2,2,3,4,4,5,6,6,6-dodecafluoro-5-(trifluoromethyl)hexan-3-yl] 2-ethylidene-4-hydroxypentanoate.
What is the SMILES notation for [1,1,1,2,2,3,4,4,5,6,6,6-dodecafluoro-5-(trifluoromethyl)hexan-3-yl] 2-ethylidene-4-hydroxypentanoate?
The canonical SMILES for [1,1,1,2,2,3,4,4,5,6,6,6-dodecafluoro-5-(trifluoromethyl)hexan-3-yl] 2-ethylidene-4-hydroxypentanoate is CC=C(CC(C)O)C(=O)OC(F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [1,1,1,2,2,3,4,4,5,6,6,6-dodecafluoro-5-(trifluoromethyl)hexan-3-yl] 2-ethylidene-4-hydroxypentanoate?
The InChIKey is PTVQCDNTMVGDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F15O3/c1-3-6(4-5(2)30)7(31)32-11(20,10(18,19)14(27,28)29)9(16,17)8(15,12(21,22)23)13(24,25)26/h3,5,30H,4H2,1-2H3.
What are the key properties of [1,1,1,2,2,3,4,4,5,6,6,6-dodecafluoro-5-(trifluoromethyl)hexan-3-yl] 2-ethylidene-4-hydroxypentanoate?
[1,1,1,2,2,3,4,4,5,6,6,6-dodecafluoro-5-(trifluoromethyl)hexan-3-yl] 2-ethylidene-4-hydroxypentanoate has a molecular weight of 512.21 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,2,2,3,4,4,5,6,6,6-dodecafluoro-5-(trifluoromethyl)hexan-3-yl] 2-ethylidene-4-hydroxypentanoate is sourced from PubChem (CID 175225858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).