1-hydroxyethyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-methylidene-3-(2-methylpropyl)heptanoate

C14H17F9O3 — CID 175112052

IUPAC1-hydroxyethyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-methylidene-3-(2-methylpropyl)heptanoate
SMILESC=C(C(=O)OC(C)O)C(CC(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H17F9O3/c1-6(2)5-9(7(3)10(25)26-8(4)24)11(15,16)12(17,18)13(19,20)14(21,22)23/h6,8-9,24H,3,5H2,1-2,4H3
InChIKeyFRRXYJICXRISNT-UHFFFAOYSA-N
MW404.27 g/mol
LogP4.55
Rot. Bonds8

About 1-hydroxyethyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-methylidene-3-(2-methylpropyl)heptanoate

1-hydroxyethyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-methylidene-3-(2-methylpropyl)heptanoate (PubChem CID 175112052) has the molecular formula C14H17F9O3 and a molecular weight of 404.27 g/mol. Its IUPAC name is 1-hydroxyethyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-methylidene-3-(2-methylpropyl)heptanoate.

Molecular Properties

Compound Name1-hydroxyethyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-methylidene-3-(2-methylpropyl)heptanoate
PubChem CID175112052
Molecular FormulaC14H17F9O3
Molecular Weight404.27 g/mol
Exact Mass404.10
IUPAC Name1-hydroxyethyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-methylidene-3-(2-methylpropyl)heptanoate
SMILESC=C(C(=O)OC(C)O)C(CC(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H17F9O3/c1-6(2)5-9(7(3)10(25)26-8(4)24)11(15,16)12(17,18)13(19,20)14(21,22)23/h6,8-9,24H,3,5H2,1-2,4H3
InChIKeyFRRXYJICXRISNT-UHFFFAOYSA-N
XLogP4.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.27
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-hydroxyethyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-methylidene-3-(2-methylpropyl)heptanoate?
The IUPAC name of 1-hydroxyethyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-methylidene-3-(2-methylpropyl)heptanoate (CID 175112052) is 1-hydroxyethyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-methylidene-3-(2-methylpropyl)heptanoate.
What is the SMILES notation for 1-hydroxyethyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-methylidene-3-(2-methylpropyl)heptanoate?
The canonical SMILES for 1-hydroxyethyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-methylidene-3-(2-methylpropyl)heptanoate is C=C(C(=O)OC(C)O)C(CC(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-hydroxyethyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-methylidene-3-(2-methylpropyl)heptanoate?
The InChIKey is FRRXYJICXRISNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F9O3/c1-6(2)5-9(7(3)10(25)26-8(4)24)11(15,16)12(17,18)13(19,20)14(21,22)23/h6,8-9,24H,3,5H2,1-2,4H3.
What are the key properties of 1-hydroxyethyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-methylidene-3-(2-methylpropyl)heptanoate?
1-hydroxyethyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-methylidene-3-(2-methylpropyl)heptanoate has a molecular weight of 404.27 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyethyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-methylidene-3-(2-methylpropyl)heptanoate is sourced from PubChem (CID 175112052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).