(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxy-1-methoxyheptyl) 2-methylprop-2-enoate

C12H13F9O4 — CID 139918501

IUPAC(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxy-1-methoxyheptyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(OC)C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H13F9O4/c1-5(2)7(23)25-8(24-3)6(22)4-9(13,14)10(15,16)11(17,18)12(19,20)21/h6,8,22H,1,4H2,2-3H3
InChIKeyBXAFOIHLFRZBPK-UHFFFAOYSA-N
MW392.21 g/mol
LogP3.30
Rot. Bonds8

About (4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxy-1-methoxyheptyl) 2-methylprop-2-enoate

(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxy-1-methoxyheptyl) 2-methylprop-2-enoate (PubChem CID 139918501) has the molecular formula C12H13F9O4 and a molecular weight of 392.21 g/mol. Its IUPAC name is (4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxy-1-methoxyheptyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxy-1-methoxyheptyl) 2-methylprop-2-enoate
PubChem CID139918501
Molecular FormulaC12H13F9O4
Molecular Weight392.21 g/mol
Exact Mass392.07
IUPAC Name(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxy-1-methoxyheptyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(OC)C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H13F9O4/c1-5(2)7(23)25-8(24-3)6(22)4-9(13,14)10(15,16)11(17,18)12(19,20)21/h6,8,22H,1,4H2,2-3H3
InChIKeyBXAFOIHLFRZBPK-UHFFFAOYSA-N
XLogP3.30
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.21
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-1-hydroxytridecan-2-yl) 2-methylprop-2-enoate
CID 87169364
(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl) 2-methylprop-2-enoate
CID 2779093
[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluoro-2-(2-methylprop-2-enoyloxy)dodecyl] 2-methylprop-2-enoate
CID 139878018
(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxyoctyl) acetate
CID 170053475
2-(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptoxy)ethyl 2-methylprop-2-enoate
CID 102428034
(4,4,4-trifluoro-1-hydroxy-1-methoxybutan-2-yl) 2-methylprop-2-enoate
CID 139912990
[4,4,5,5,6,6,7,7-octafluoro-2,9-dihydroxy-10-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate
CID 15507715
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptatriacontafluoroicosan-2-yl 2-methylprop-2-enoate
CID 87776584
2-methylprop-2-enoic acid;4,4,5,5,6,6,7,7,7-nonafluoroheptane-1,2-diol
CID 87169418
1,2,2,3,3,4,4,4-octafluorobutyl 2-methylprop-2-enoate
CID 22610830
(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-hydroxydecyl) 3,3-dimethyl-2-methylidenebutanoate
CID 23539943
[4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-hydroxy-8-(trifluoromethyl)nonyl] 2-methylprop-2-enoate
CID 2776226

Frequently Asked Questions

What is the IUPAC name of (4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxy-1-methoxyheptyl) 2-methylprop-2-enoate?
The IUPAC name of (4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxy-1-methoxyheptyl) 2-methylprop-2-enoate (CID 139918501) is (4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxy-1-methoxyheptyl) 2-methylprop-2-enoate.
What is the SMILES notation for (4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxy-1-methoxyheptyl) 2-methylprop-2-enoate?
The canonical SMILES for (4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxy-1-methoxyheptyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC(OC)C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxy-1-methoxyheptyl) 2-methylprop-2-enoate?
The InChIKey is BXAFOIHLFRZBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F9O4/c1-5(2)7(23)25-8(24-3)6(22)4-9(13,14)10(15,16)11(17,18)12(19,20)21/h6,8,22H,1,4H2,2-3H3.
What are the key properties of (4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxy-1-methoxyheptyl) 2-methylprop-2-enoate?
(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxy-1-methoxyheptyl) 2-methylprop-2-enoate has a molecular weight of 392.21 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxy-1-methoxyheptyl) 2-methylprop-2-enoate is sourced from PubChem (CID 139918501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).