(3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl) prop-2-enoate

C8H9F5O3 — CID 58995488

IUPAC(3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl) prop-2-enoate
SMILESC=CC(=O)OC(C)C(F)(F)C(O)C(F)(F)F
InChIInChI=1S/C8H9F5O3/c1-3-5(14)16-4(2)7(9,10)6(15)8(11,12)13/h3-4,6,15H,1H2,2H3
InChIKeyLMVLVQJGCAXBMZ-UHFFFAOYSA-N
MW248.15 g/mol
LogP1.66
Rot. Bonds4

About (3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl) prop-2-enoate

(3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl) prop-2-enoate (PubChem CID 58995488) has the molecular formula C8H9F5O3 and a molecular weight of 248.15 g/mol. Its IUPAC name is (3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl) prop-2-enoate.

Molecular Properties

Compound Name(3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl) prop-2-enoate
PubChem CID58995488
Molecular FormulaC8H9F5O3
Molecular Weight248.15 g/mol
Exact Mass248.05
IUPAC Name(3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl) prop-2-enoate
SMILESC=CC(=O)OC(C)C(F)(F)C(O)C(F)(F)F
InChIInChI=1S/C8H9F5O3/c1-3-5(14)16-4(2)7(9,10)6(15)8(11,12)13/h3-4,6,15H,1H2,2H3
InChIKeyLMVLVQJGCAXBMZ-UHFFFAOYSA-N
XLogP1.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.15
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl) prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
3,3,4,4-tetrafluorohexan-2-yl prop-2-enoate
CID 141398863
1,1,1,3,3-pentafluoropropan-2-yl prop-2-enoate
CID 87389803
(1-acetyloxy-2,2,2-trifluoroethyl) prop-2-enoate
CID 19366626
(1,1,1,2,2,5,5,5-octafluoro-4-methylpentan-3-yl) prop-2-enoate
CID 141084105
(1-hydroxy-2-methylpropyl) prop-2-enoate
CID 23103213
1,1,1-trifluoropropan-2-yl but-2-enoate
CID 174544413
[3-methyl-4,4-bis(trifluoromethylsulfonyl)butan-2-yl] prop-2-enoate
CID 89253768
1-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethyl prop-2-enoate
CID 154160428
1-(1-prop-2-enoyloxyethoxy)ethyl prop-2-enoate
CID 18008699
[(1S)-1-hydroxypropyl] prop-2-enoate
CID 88739010
(2,2-dimethyl-3-prop-2-enoyloxybutyl) prop-2-enoate
CID 161076585

Frequently Asked Questions

What is the IUPAC name of (3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl) prop-2-enoate?
The IUPAC name of (3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl) prop-2-enoate (CID 58995488) is (3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl) prop-2-enoate.
What is the SMILES notation for (3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl) prop-2-enoate?
The canonical SMILES for (3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl) prop-2-enoate is C=CC(=O)OC(C)C(F)(F)C(O)C(F)(F)F.
What is the InChIKey of (3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl) prop-2-enoate?
The InChIKey is LMVLVQJGCAXBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F5O3/c1-3-5(14)16-4(2)7(9,10)6(15)8(11,12)13/h3-4,6,15H,1H2,2H3.
What are the key properties of (3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl) prop-2-enoate?
(3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl) prop-2-enoate has a molecular weight of 248.15 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl) prop-2-enoate is sourced from PubChem (CID 58995488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).