(1,1,1,2,2,5,5,5-octafluoro-4-methylpentan-3-yl) prop-2-enoate

C9H8F8O2 — CID 141084105

IUPAC(1,1,1,2,2,5,5,5-octafluoro-4-methylpentan-3-yl) prop-2-enoate
SMILESC=CC(=O)OC(C(C)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H8F8O2/c1-3-5(18)19-6(4(2)8(12,13)14)7(10,11)9(15,16)17/h3-4,6H,1H2,2H3
InChIKeyFTMLFPKHEZCCOP-UHFFFAOYSA-N
MW300.15 g/mol
LogP3.48
Rot. Bonds4

About (1,1,1,2,2,5,5,5-octafluoro-4-methylpentan-3-yl) prop-2-enoate

(1,1,1,2,2,5,5,5-octafluoro-4-methylpentan-3-yl) prop-2-enoate (PubChem CID 141084105) has the molecular formula C9H8F8O2 and a molecular weight of 300.15 g/mol. Its IUPAC name is (1,1,1,2,2,5,5,5-octafluoro-4-methylpentan-3-yl) prop-2-enoate.

Molecular Properties

Compound Name(1,1,1,2,2,5,5,5-octafluoro-4-methylpentan-3-yl) prop-2-enoate
PubChem CID141084105
Molecular FormulaC9H8F8O2
Molecular Weight300.15 g/mol
Exact Mass300.04
IUPAC Name(1,1,1,2,2,5,5,5-octafluoro-4-methylpentan-3-yl) prop-2-enoate
SMILESC=CC(=O)OC(C(C)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H8F8O2/c1-3-5(18)19-6(4(2)8(12,13)14)7(10,11)9(15,16)17/h3-4,6H,1H2,2H3
InChIKeyFTMLFPKHEZCCOP-UHFFFAOYSA-N
XLogP3.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,3,3-pentafluoropropan-2-yl prop-2-enoate
CID 87389803
1-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethyl prop-2-enoate
CID 154160428
(4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-methylheptan-3-yl) prop-2-enoate
CID 174212531
[1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-yl] prop-2-enoate
CID 87803092
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-prop-2-enoyloxyethoxy)ethyl prop-2-enoate
CID 18008699
(3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl) prop-2-enoate
CID 58995488
(1-acetyloxy-2,2,2-trifluoroethyl) prop-2-enoate
CID 19366626
(Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-4-methylpentan-3-yl)oxybut-2-enoic acid
CID 139640262
3,3,4,4-tetrafluorohexan-2-yl prop-2-enoate
CID 141398863
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-prop-2-enoyloxydecyl) prop-2-enoate
CID 87166349
1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-3-prop-2-enoyloxypropanoate
CID 170086005

Frequently Asked Questions

What is the IUPAC name of (1,1,1,2,2,5,5,5-octafluoro-4-methylpentan-3-yl) prop-2-enoate?
The IUPAC name of (1,1,1,2,2,5,5,5-octafluoro-4-methylpentan-3-yl) prop-2-enoate (CID 141084105) is (1,1,1,2,2,5,5,5-octafluoro-4-methylpentan-3-yl) prop-2-enoate.
What is the SMILES notation for (1,1,1,2,2,5,5,5-octafluoro-4-methylpentan-3-yl) prop-2-enoate?
The canonical SMILES for (1,1,1,2,2,5,5,5-octafluoro-4-methylpentan-3-yl) prop-2-enoate is C=CC(=O)OC(C(C)C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of (1,1,1,2,2,5,5,5-octafluoro-4-methylpentan-3-yl) prop-2-enoate?
The InChIKey is FTMLFPKHEZCCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F8O2/c1-3-5(18)19-6(4(2)8(12,13)14)7(10,11)9(15,16)17/h3-4,6H,1H2,2H3.
What are the key properties of (1,1,1,2,2,5,5,5-octafluoro-4-methylpentan-3-yl) prop-2-enoate?
(1,1,1,2,2,5,5,5-octafluoro-4-methylpentan-3-yl) prop-2-enoate has a molecular weight of 300.15 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1,2,2,5,5,5-octafluoro-4-methylpentan-3-yl) prop-2-enoate is sourced from PubChem (CID 141084105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).