methyl 3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-hydroxyheptyl)benzoate

C15H11F11O3 — CID 156765834

IUPACmethyl 3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-hydroxyheptyl)benzoate
SMILESCOC(=O)c1cccc(C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C15H11F11O3/c1-29-10(28)8-4-2-3-7(5-8)9(27)6-11(16,17)12(18,19)13(20,21)14(22,23)15(24,25)26/h2-5,9,27H,6H2,1H3
InChIKeyQBEJWTLZURQKPA-UHFFFAOYSA-N
MW448.23 g/mol
LogP5.00
Rot. Bonds7

About methyl 3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-hydroxyheptyl)benzoate

methyl 3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-hydroxyheptyl)benzoate (PubChem CID 156765834) has the molecular formula C15H11F11O3 and a molecular weight of 448.23 g/mol. Its IUPAC name is methyl 3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-hydroxyheptyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-hydroxyheptyl)benzoate
PubChem CID156765834
Molecular FormulaC15H11F11O3
Molecular Weight448.23 g/mol
Exact Mass448.05
IUPAC Namemethyl 3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-hydroxyheptyl)benzoate
SMILESCOC(=O)c1cccc(C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C15H11F11O3/c1-29-10(28)8-4-2-3-7(5-8)9(27)6-11(16,17)12(18,19)13(20,21)14(22,23)15(24,25)26/h2-5,9,27H,6H2,1H3
InChIKeyQBEJWTLZURQKPA-UHFFFAOYSA-N
XLogP5.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.23
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze methyl 3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-hydroxyheptyl)benzoate with MolForge

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Related Compounds

1-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxyoctyl)phenyl]ethanone
CID 156763840
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-(3-propan-2-ylphenyl)octan-1-ol
CID 156765512
3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-(3-methoxyphenyl)heptan-1-ol
CID 156764306
1-[3-(diethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol
CID 156763304
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[3-(2-methylpropoxy)phenyl]octan-1-ol
CID 156763018
methyl 3-[(1S)-1-amino-3,3,3-trifluoropropyl]benzoate;hydrochloride
CID 171233377
methyl 3-[(1S)-1-amino-2,2,2-trifluoroethyl]benzoate
CID 66511365
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-(4-methoxyphenyl)octan-1-ol
CID 156764544
methyl 3-(1-hydroxy-3-phenylpropyl)benzoate
CID 54312019
methyl 3-formylbenzoate;bis(methyl 3-(2,2,2-trifluoro-1-hydroxyethyl)benzoate)
CID 158368038
1-(3-chlorophenyl)-3,3,4,4,5,5,5-heptafluoropentan-1-ol
CID 156763405
2-hydroxy-2-(3-methoxycarbonylphenyl)acetic acid
CID 91294705

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-hydroxyheptyl)benzoate?
The IUPAC name of methyl 3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-hydroxyheptyl)benzoate (CID 156765834) is methyl 3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-hydroxyheptyl)benzoate.
What is the SMILES notation for methyl 3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-hydroxyheptyl)benzoate?
The canonical SMILES for methyl 3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-hydroxyheptyl)benzoate is COC(=O)c1cccc(C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of methyl 3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-hydroxyheptyl)benzoate?
The InChIKey is QBEJWTLZURQKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F11O3/c1-29-10(28)8-4-2-3-7(5-8)9(27)6-11(16,17)12(18,19)13(20,21)14(22,23)15(24,25)26/h2-5,9,27H,6H2,1H3.
What are the key properties of methyl 3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-hydroxyheptyl)benzoate?
methyl 3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-hydroxyheptyl)benzoate has a molecular weight of 448.23 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-hydroxyheptyl)benzoate is sourced from PubChem (CID 156765834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).