[3-(hydroxymethyl)-4-methyl-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol

C15H11F11O3 — CID 139647942

IUPAC[3-(hydroxymethyl)-4-methyl-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol
SMILESCc1c(CO)cc(CO)cc1OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H11F11O3/c1-6-8(5-28)2-7(4-27)3-9(6)29-11(17)10(16)12(18,19)13(20,21)14(22,23)15(24,25)26/h2-3,27-28H,4-5H2,1H3
InChIKeyCOYLHVQQWOVLAY-UHFFFAOYSA-N
MW448.23 g/mol
LogP4.93
Rot. Bonds7

About [3-(hydroxymethyl)-4-methyl-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol

[3-(hydroxymethyl)-4-methyl-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol (PubChem CID 139647942) has the molecular formula C15H11F11O3 and a molecular weight of 448.23 g/mol. Its IUPAC name is [3-(hydroxymethyl)-4-methyl-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol.

Molecular Properties

Compound Name[3-(hydroxymethyl)-4-methyl-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol
PubChem CID139647942
Molecular FormulaC15H11F11O3
Molecular Weight448.23 g/mol
Exact Mass448.05
IUPAC Name[3-(hydroxymethyl)-4-methyl-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol
SMILESCc1c(CO)cc(CO)cc1OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H11F11O3/c1-6-8(5-28)2-7(4-27)3-9(6)29-11(17)10(16)12(18,19)13(20,21)14(22,23)15(24,25)26/h2-3,27-28H,4-5H2,1H3
InChIKeyCOYLHVQQWOVLAY-UHFFFAOYSA-N
XLogP4.93
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.23
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

[4-bromo-2-(hydroxymethyl)-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol
CID 139647951
[4-chloro-2-(hydroxymethyl)-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol
CID 139647946
[3-[(E)-2,3,3,4,4,5,5,6,6,7,7,7-dodecafluoro-1-(trideuteriomethoxy)hept-1-enyl]-5-(hydroxymethyl)phenyl]methanol
CID 54771017
tert-butyl N-[3-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 139605533
3-methoxy-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzoic acid
CID 139811395
2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-5-methoxybenzoic acid
CID 139811436
ethyl N-[2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]carbamate
CID 139811471
2-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzenesulfonic acid
CID 56622537
CID 162322327
CID 162322327
tert-butyl N-[2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 139605545
4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodec-1-enoxy)benzenesulfonic acid
CID 165364616
1-ethoxy-1,2,3,3,4,4,5,5,5-nonafluoropent-1-ene
CID 172692823

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)-4-methyl-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol?
The IUPAC name of [3-(hydroxymethyl)-4-methyl-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol (CID 139647942) is [3-(hydroxymethyl)-4-methyl-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol.
What is the SMILES notation for [3-(hydroxymethyl)-4-methyl-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol?
The canonical SMILES for [3-(hydroxymethyl)-4-methyl-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol is Cc1c(CO)cc(CO)cc1OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [3-(hydroxymethyl)-4-methyl-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol?
The InChIKey is COYLHVQQWOVLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F11O3/c1-6-8(5-28)2-7(4-27)3-9(6)29-11(17)10(16)12(18,19)13(20,21)14(22,23)15(24,25)26/h2-3,27-28H,4-5H2,1H3.
What are the key properties of [3-(hydroxymethyl)-4-methyl-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol?
[3-(hydroxymethyl)-4-methyl-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol has a molecular weight of 448.23 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)-4-methyl-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol is sourced from PubChem (CID 139647942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).