1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl 2-ethylidene-4-hydroxypentanoate

C11H11F9O3 — CID 175225878

IUPAC1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl 2-ethylidene-4-hydroxypentanoate
SMILESCC=C(CC(C)O)C(=O)OC(F)(C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H11F9O3/c1-3-6(4-5(2)21)7(22)23-9(14,11(18,19)20)8(12,13)10(15,16)17/h3,5,21H,4H2,1-2H3
InChIKeyDZADXCQMDJOAHJ-UHFFFAOYSA-N
MW362.19 g/mol
LogP3.67
Rot. Bonds5

About 1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl 2-ethylidene-4-hydroxypentanoate

1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl 2-ethylidene-4-hydroxypentanoate (PubChem CID 175225878) has the molecular formula C11H11F9O3 and a molecular weight of 362.19 g/mol. Its IUPAC name is 1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl 2-ethylidene-4-hydroxypentanoate.

Molecular Properties

Compound Name1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl 2-ethylidene-4-hydroxypentanoate
PubChem CID175225878
Molecular FormulaC11H11F9O3
Molecular Weight362.19 g/mol
Exact Mass362.06
IUPAC Name1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl 2-ethylidene-4-hydroxypentanoate
SMILESCC=C(CC(C)O)C(=O)OC(F)(C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H11F9O3/c1-3-6(4-5(2)21)7(22)23-9(14,11(18,19)20)8(12,13)10(15,16)17/h3,5,21H,4H2,1-2H3
InChIKeyDZADXCQMDJOAHJ-UHFFFAOYSA-N
XLogP3.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.19
LogP ≤ 53.67
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 1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl 2-ethylidene-4-hydroxypentanoate?
The IUPAC name of 1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl 2-ethylidene-4-hydroxypentanoate (CID 175225878) is 1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl 2-ethylidene-4-hydroxypentanoate.
What is the SMILES notation for 1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl 2-ethylidene-4-hydroxypentanoate?
The canonical SMILES for 1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl 2-ethylidene-4-hydroxypentanoate is CC=C(CC(C)O)C(=O)OC(F)(C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl 2-ethylidene-4-hydroxypentanoate?
The InChIKey is DZADXCQMDJOAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F9O3/c1-3-6(4-5(2)21)7(22)23-9(14,11(18,19)20)8(12,13)10(15,16)17/h3,5,21H,4H2,1-2H3.
What are the key properties of 1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl 2-ethylidene-4-hydroxypentanoate?
1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl 2-ethylidene-4-hydroxypentanoate has a molecular weight of 362.19 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl 2-ethylidene-4-hydroxypentanoate is sourced from PubChem (CID 175225878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).