(4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-methylheptan-3-yl) prop-2-enoate

C11H12F8O3 — CID 174212531

IUPAC(4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-methylheptan-3-yl) prop-2-enoate
SMILESC=CC(=O)OC(C(C)O)C(F)(F)C(F)(F)C(C)(F)C(F)(F)F
InChIInChI=1S/C11H12F8O3/c1-4-6(21)22-7(5(2)20)9(13,14)10(15,16)8(3,12)11(17,18)19/h4-5,7,20H,1H2,2-3H3
InChIKeyRZFMPNYOMNWWBO-UHFFFAOYSA-N
MW344.20 g/mol
LogP3.03
Rot. Bonds6

About (4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-methylheptan-3-yl) prop-2-enoate

(4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-methylheptan-3-yl) prop-2-enoate (PubChem CID 174212531) has the molecular formula C11H12F8O3 and a molecular weight of 344.20 g/mol. Its IUPAC name is (4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-methylheptan-3-yl) prop-2-enoate.

Molecular Properties

Compound Name(4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-methylheptan-3-yl) prop-2-enoate
PubChem CID174212531
Molecular FormulaC11H12F8O3
Molecular Weight344.20 g/mol
Exact Mass344.07
IUPAC Name(4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-methylheptan-3-yl) prop-2-enoate
SMILESC=CC(=O)OC(C(C)O)C(F)(F)C(F)(F)C(C)(F)C(F)(F)F
InChIInChI=1S/C11H12F8O3/c1-4-6(21)22-7(5(2)20)9(13,14)10(15,16)8(3,12)11(17,18)19/h4-5,7,20H,1H2,2-3H3
InChIKeyRZFMPNYOMNWWBO-UHFFFAOYSA-N
XLogP3.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.20
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-methylheptan-3-yl) prop-2-enoate with MolForge

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Related Compounds

(1,1,1,2,2,5,5,5-octafluoro-4-methylpentan-3-yl) prop-2-enoate
CID 141084105
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecan-2-yl prop-2-enoate
CID 21257919
1-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethyl prop-2-enoate
CID 154160428
(2,2,3,3,4,4,5,5-octafluoro-1-prop-2-enoyloxyhexyl) prop-2-enoate
CID 54347670
1,1,1,3,3-pentafluoropropan-2-yl prop-2-enoate
CID 87389803
1-(1-prop-2-enoyloxyethoxy)ethyl prop-2-enoate
CID 18008699
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-3-yl prop-2-enoate
CID 175043248
(3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl) prop-2-enoate
CID 58995488
[1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-yl] prop-2-enoate
CID 87803092
3,3,4,4-tetrafluorohexan-2-yl prop-2-enoate
CID 141398863
(1-hydroxy-2-methylpropyl) prop-2-enoate
CID 23103213
1-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl(methyl)amino]ethyl prop-2-enoate
CID 121454157

Frequently Asked Questions

What is the IUPAC name of (4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-methylheptan-3-yl) prop-2-enoate?
The IUPAC name of (4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-methylheptan-3-yl) prop-2-enoate (CID 174212531) is (4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-methylheptan-3-yl) prop-2-enoate.
What is the SMILES notation for (4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-methylheptan-3-yl) prop-2-enoate?
The canonical SMILES for (4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-methylheptan-3-yl) prop-2-enoate is C=CC(=O)OC(C(C)O)C(F)(F)C(F)(F)C(C)(F)C(F)(F)F.
What is the InChIKey of (4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-methylheptan-3-yl) prop-2-enoate?
The InChIKey is RZFMPNYOMNWWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F8O3/c1-4-6(21)22-7(5(2)20)9(13,14)10(15,16)8(3,12)11(17,18)19/h4-5,7,20H,1H2,2-3H3.
What are the key properties of (4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-methylheptan-3-yl) prop-2-enoate?
(4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-methylheptan-3-yl) prop-2-enoate has a molecular weight of 344.20 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-methylheptan-3-yl) prop-2-enoate is sourced from PubChem (CID 174212531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).