2-hydroxyethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-methyltridec-2-enoate

C16H9F21O3 — CID 175231805

IUPAC2-hydroxyethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-methyltridec-2-enoate
SMILESCC(=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCO
InChIInChI=1S/C16H9F21O3/c1-5(6(39)40-3-2-38)4-7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)16(35,36)37/h4,38H,2-3H2,1H3
InChIKeyCRPJAAYJTPWHIS-UHFFFAOYSA-N
MW648.20 g/mol
LogP6.75
Rot. Bonds12

About 2-hydroxyethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-methyltridec-2-enoate

2-hydroxyethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-methyltridec-2-enoate (PubChem CID 175231805) has the molecular formula C16H9F21O3 and a molecular weight of 648.20 g/mol. Its IUPAC name is 2-hydroxyethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-methyltridec-2-enoate.

Molecular Properties

Compound Name2-hydroxyethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-methyltridec-2-enoate
PubChem CID175231805
Molecular FormulaC16H9F21O3
Molecular Weight648.20 g/mol
Exact Mass648.02
IUPAC Name2-hydroxyethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-methyltridec-2-enoate
SMILESCC(=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCO
InChIInChI=1S/C16H9F21O3/c1-5(6(39)40-3-2-38)4-7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)16(35,36)37/h4,38H,2-3H2,1H3
InChIKeyCRPJAAYJTPWHIS-UHFFFAOYSA-N
XLogP6.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.20
LogP ≤ 56.75
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 2-hydroxyethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-methyltridec-2-enoate?
The IUPAC name of 2-hydroxyethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-methyltridec-2-enoate (CID 175231805) is 2-hydroxyethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-methyltridec-2-enoate.
What is the SMILES notation for 2-hydroxyethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-methyltridec-2-enoate?
The canonical SMILES for 2-hydroxyethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-methyltridec-2-enoate is CC(=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-methyltridec-2-enoate?
The InChIKey is CRPJAAYJTPWHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F21O3/c1-5(6(39)40-3-2-38)4-7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)16(35,36)37/h4,38H,2-3H2,1H3.
What are the key properties of 2-hydroxyethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-methyltridec-2-enoate?
2-hydroxyethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-methyltridec-2-enoate has a molecular weight of 648.20 g/mol, XLogP of 6.75, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-methyltridec-2-enoate is sourced from PubChem (CID 175231805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).