2-methylprop-2-enoic acid;4,4,5,5,6,6,7,7,7-nonafluoroheptane-1,2-diol

C11H13F9O4 — CID 87169418

IUPAC2-methylprop-2-enoic acid;4,4,5,5,6,6,7,7,7-nonafluoroheptane-1,2-diol
SMILESC=C(C)C(=O)O.OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H7F9O2.C4H6O2/c8-4(9,1-3(18)2-17)5(10,11)6(12,13)7(14,15)16;1-3(2)4(5)6/h3,17-18H,1-2H2;1H2,2H3,(H,5,6)
InChIKeyXKZFPHFCSDYVLL-UHFFFAOYSA-N
MW380.20 g/mol
LogP2.85
Rot. Bonds6

About 2-methylprop-2-enoic acid;4,4,5,5,6,6,7,7,7-nonafluoroheptane-1,2-diol

2-methylprop-2-enoic acid;4,4,5,5,6,6,7,7,7-nonafluoroheptane-1,2-diol (PubChem CID 87169418) has the molecular formula C11H13F9O4 and a molecular weight of 380.20 g/mol. Its IUPAC name is 2-methylprop-2-enoic acid;4,4,5,5,6,6,7,7,7-nonafluoroheptane-1,2-diol.

Molecular Properties

Compound Name2-methylprop-2-enoic acid;4,4,5,5,6,6,7,7,7-nonafluoroheptane-1,2-diol
PubChem CID87169418
Molecular FormulaC11H13F9O4
Molecular Weight380.20 g/mol
Exact Mass380.07
IUPAC Name2-methylprop-2-enoic acid;4,4,5,5,6,6,7,7,7-nonafluoroheptane-1,2-diol
SMILESC=C(C)C(=O)O.OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H7F9O2.C4H6O2/c8-4(9,1-3(18)2-17)5(10,11)6(12,13)7(14,15)16;1-3(2)4(5)6/h3,17-18H,1-2H2;1H2,2H3,(H,5,6)
InChIKeyXKZFPHFCSDYVLL-UHFFFAOYSA-N
XLogP2.85
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.20
LogP ≤ 52.85
H-Bond Donors ≤ 53
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-methylprop-2-enoic acid;4,4,5,5,6,6,7,7,7-nonafluoroheptane-1,2-diol?
The IUPAC name of 2-methylprop-2-enoic acid;4,4,5,5,6,6,7,7,7-nonafluoroheptane-1,2-diol (CID 87169418) is 2-methylprop-2-enoic acid;4,4,5,5,6,6,7,7,7-nonafluoroheptane-1,2-diol.
What is the SMILES notation for 2-methylprop-2-enoic acid;4,4,5,5,6,6,7,7,7-nonafluoroheptane-1,2-diol?
The canonical SMILES for 2-methylprop-2-enoic acid;4,4,5,5,6,6,7,7,7-nonafluoroheptane-1,2-diol is C=C(C)C(=O)O.OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-methylprop-2-enoic acid;4,4,5,5,6,6,7,7,7-nonafluoroheptane-1,2-diol?
The InChIKey is XKZFPHFCSDYVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F9O2.C4H6O2/c8-4(9,1-3(18)2-17)5(10,11)6(12,13)7(14,15)16;1-3(2)4(5)6/h3,17-18H,1-2H2;1H2,2H3,(H,5,6).
What are the key properties of 2-methylprop-2-enoic acid;4,4,5,5,6,6,7,7,7-nonafluoroheptane-1,2-diol?
2-methylprop-2-enoic acid;4,4,5,5,6,6,7,7,7-nonafluoroheptane-1,2-diol has a molecular weight of 380.20 g/mol, XLogP of 2.85, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoic acid;4,4,5,5,6,6,7,7,7-nonafluoroheptane-1,2-diol is sourced from PubChem (CID 87169418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).