[3-[(E)-2,3,3,4,4,5,5,6,6,7,7,7-dodecafluoro-1-(trideuteriomethoxy)hept-1-enyl]-5-(hydroxymethyl)phenyl]methanol

C16H12F12O3 — CID 54771017

IUPAC[3-[(E)-2,3,3,4,4,5,5,6,6,7,7,7-dodecafluoro-1-(trideuteriomethoxy)hept-1-enyl]-5-(hydroxymethyl)phenyl]methanol
SMILES[2H]C([2H])([2H])O/C(=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1cc(CO)cc(CO)c1
InChIInChI=1S/C16H12F12O3/c1-31-10(9-3-7(5-29)2-8(4-9)6-30)11(17)12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)28/h2-4,29-30H,5-6H2,1H3/b11-10+/i1D3
InChIKeyVLEZGNXONVPZCJ-NDRYQWFXSA-N
MW483.26 g/mol
LogP5.06
Rot. Bonds9

About [3-[(E)-2,3,3,4,4,5,5,6,6,7,7,7-dodecafluoro-1-(trideuteriomethoxy)hept-1-enyl]-5-(hydroxymethyl)phenyl]methanol

[3-[(E)-2,3,3,4,4,5,5,6,6,7,7,7-dodecafluoro-1-(trideuteriomethoxy)hept-1-enyl]-5-(hydroxymethyl)phenyl]methanol (PubChem CID 54771017) has the molecular formula C16H12F12O3 and a molecular weight of 483.26 g/mol. Its IUPAC name is [3-[(E)-2,3,3,4,4,5,5,6,6,7,7,7-dodecafluoro-1-(trideuteriomethoxy)hept-1-enyl]-5-(hydroxymethyl)phenyl]methanol.

Molecular Properties

Compound Name[3-[(E)-2,3,3,4,4,5,5,6,6,7,7,7-dodecafluoro-1-(trideuteriomethoxy)hept-1-enyl]-5-(hydroxymethyl)phenyl]methanol
PubChem CID54771017
Molecular FormulaC16H12F12O3
Molecular Weight483.26 g/mol
Exact Mass483.08
IUPAC Name[3-[(E)-2,3,3,4,4,5,5,6,6,7,7,7-dodecafluoro-1-(trideuteriomethoxy)hept-1-enyl]-5-(hydroxymethyl)phenyl]methanol
SMILES[2H]C([2H])([2H])O/C(=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1cc(CO)cc(CO)c1
InChIInChI=1S/C16H12F12O3/c1-31-10(9-3-7(5-29)2-8(4-9)6-30)11(17)12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)28/h2-4,29-30H,5-6H2,1H3/b11-10+/i1D3
InChIKeyVLEZGNXONVPZCJ-NDRYQWFXSA-N
XLogP5.06
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.26
LogP ≤ 55.06
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'}

Analyze [3-[(E)-2,3,3,4,4,5,5,6,6,7,7,7-dodecafluoro-1-(trideuteriomethoxy)hept-1-enyl]-5-(hydroxymethyl)phenyl]methanol with MolForge

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Related Compounds

[3-(hydroxymethyl)-4-methyl-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]methanol
CID 139647942
1,1,1,2,2,3,3,4,4,5,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetracosafluorododec-5-ene
CID 85237088
[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-methyl-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzoic acid
CID 139811392
(NE)-N-[1-[3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptylidene]hydroxylamine
CID 54770336
[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)phenyl]methanol
CID 16744183
[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]methanol
CID 134166081
4-methyl-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodec-1-enoxy)benzene-1,2-diamine
CID 150593958
3,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodec-3-en-2-one
CID 71329203
1,1,2,3,3,4,5,5,6,6,7,7,7-tridecafluoro-4-methoxyhept-1-ene
CID 150184728
2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)terephthalic acid
CID 54240520

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-2,3,3,4,4,5,5,6,6,7,7,7-dodecafluoro-1-(trideuteriomethoxy)hept-1-enyl]-5-(hydroxymethyl)phenyl]methanol?
The IUPAC name of [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) is [3-[(E)-2,3,3,4,4,5,5,6,6,7,7,7-dodecafluoro-1-(trideuteriomethoxy)hept-1-enyl]-5-(hydroxymethyl)phenyl]methanol.
What is the SMILES notation for [3-[(E)-2,3,3,4,4,5,5,6,6,7,7,7-dodecafluoro-1-(trideuteriomethoxy)hept-1-enyl]-5-(hydroxymethyl)phenyl]methanol?
The canonical SMILES for [3-[(E)-2,3,3,4,4,5,5,6,6,7,7,7-dodecafluoro-1-(trideuteriomethoxy)hept-1-enyl]-5-(hydroxymethyl)phenyl]methanol is [2H]C([2H])([2H])O/C(=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1cc(CO)cc(CO)c1.
What is the InChIKey of [3-[(E)-2,3,3,4,4,5,5,6,6,7,7,7-dodecafluoro-1-(trideuteriomethoxy)hept-1-enyl]-5-(hydroxymethyl)phenyl]methanol?
The InChIKey is VLEZGNXONVPZCJ-NDRYQWFXSA-N. The full InChI is InChI=1S/C16H12F12O3/c1-31-10(9-3-7(5-29)2-8(4-9)6-30)11(17)12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)28/h2-4,29-30H,5-6H2,1H3/b11-10+/i1D3.
What are the key properties of [3-[(E)-2,3,3,4,4,5,5,6,6,7,7,7-dodecafluoro-1-(trideuteriomethoxy)hept-1-enyl]-5-(hydroxymethyl)phenyl]methanol?
[3-[(E)-2,3,3,4,4,5,5,6,6,7,7,7-dodecafluoro-1-(trideuteriomethoxy)hept-1-enyl]-5-(hydroxymethyl)phenyl]methanol has a molecular weight of 483.26 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-2,3,3,4,4,5,5,6,6,7,7,7-dodecafluoro-1-(trideuteriomethoxy)hept-1-enyl]-5-(hydroxymethyl)phenyl]methanol is sourced from PubChem (CID 54771017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).