(3,3-difluoro-2,4,4-trimethyl-5-prop-2-enoyloxypentyl) prop-2-enoate

C14H20F2O4 — CID 134426860

IUPAC(3,3-difluoro-2,4,4-trimethyl-5-prop-2-enoyloxypentyl) prop-2-enoate
SMILESC=CC(=O)OCC(C)C(F)(F)C(C)(C)COC(=O)C=C
InChIInChI=1S/C14H20F2O4/c1-6-11(17)19-8-10(3)14(15,16)13(4,5)9-20-12(18)7-2/h6-7,10H,1-2,8-9H2,3-5H3
InChIKeyHTNDMDUQDYETSH-UHFFFAOYSA-N
MW290.31 g/mol
LogP2.74
Rot. Bonds8

About (3,3-difluoro-2,4,4-trimethyl-5-prop-2-enoyloxypentyl) prop-2-enoate

(3,3-difluoro-2,4,4-trimethyl-5-prop-2-enoyloxypentyl) prop-2-enoate (PubChem CID 134426860) has the molecular formula C14H20F2O4 and a molecular weight of 290.31 g/mol. Its IUPAC name is (3,3-difluoro-2,4,4-trimethyl-5-prop-2-enoyloxypentyl) prop-2-enoate.

Molecular Properties

Compound Name(3,3-difluoro-2,4,4-trimethyl-5-prop-2-enoyloxypentyl) prop-2-enoate
PubChem CID134426860
Molecular FormulaC14H20F2O4
Molecular Weight290.31 g/mol
Exact Mass290.13
IUPAC Name(3,3-difluoro-2,4,4-trimethyl-5-prop-2-enoyloxypentyl) prop-2-enoate
SMILESC=CC(=O)OCC(C)C(F)(F)C(C)(C)COC(=O)C=C
InChIInChI=1S/C14H20F2O4/c1-6-11(17)19-8-10(3)14(15,16)13(4,5)9-20-12(18)7-2/h6-7,10H,1-2,8-9H2,3-5H3
InChIKeyHTNDMDUQDYETSH-UHFFFAOYSA-N
XLogP2.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3,3-difluoro-2,4,4-trimethyl-5-prop-2-enoyloxypentyl) 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

(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-pentacosafluoro-2-methyltetradecyl) prop-2-enoate
CID 152676014
(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate
CID 16680
(3,3,3-trifluoro-2-hydroxy-2-methylpropyl) prop-2-enoate
CID 58173753
[2-propan-2-ylsulfanyl-2-(2-propan-2-ylsulfanyl-1-prop-2-enoyloxypropan-2-yl)sulfanylpropyl] prop-2-enoate
CID 139834242
(2,2-dimethyl-3-prop-2-enoyloxybutyl) prop-2-enoate
CID 161076585
[3-(difluoromethoxy)-2,2,3,3-tetrafluoropropyl] prop-2-enoate
CID 89110731
1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-3-prop-2-enoyloxypropanoate
CID 170086005
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctyl prop-2-enoate
CID 151064296
4-methyl-2-(2-methyl-3-prop-2-enoyloxypropyl)-5-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)pentanoic acid
CID 175329312
[3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-10-prop-2-enoyloxy-2,2,9,9-tetrakis(prop-2-enoyloxymethyl)decyl] prop-2-enoate
CID 118919135
[(2S)-2-hydroxybutyl] prop-2-enoate
CID 141242121
[2-methyl-3-(2-methyl-3-prop-2-enoyloxypropoxy)carbonyloxypropyl] prop-2-enoate
CID 139835678

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoro-2,4,4-trimethyl-5-prop-2-enoyloxypentyl) prop-2-enoate?
The IUPAC name of (3,3-difluoro-2,4,4-trimethyl-5-prop-2-enoyloxypentyl) prop-2-enoate (CID 134426860) is (3,3-difluoro-2,4,4-trimethyl-5-prop-2-enoyloxypentyl) prop-2-enoate.
What is the SMILES notation for (3,3-difluoro-2,4,4-trimethyl-5-prop-2-enoyloxypentyl) prop-2-enoate?
The canonical SMILES for (3,3-difluoro-2,4,4-trimethyl-5-prop-2-enoyloxypentyl) prop-2-enoate is C=CC(=O)OCC(C)C(F)(F)C(C)(C)COC(=O)C=C.
What is the InChIKey of (3,3-difluoro-2,4,4-trimethyl-5-prop-2-enoyloxypentyl) prop-2-enoate?
The InChIKey is HTNDMDUQDYETSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2O4/c1-6-11(17)19-8-10(3)14(15,16)13(4,5)9-20-12(18)7-2/h6-7,10H,1-2,8-9H2,3-5H3.
What are the key properties of (3,3-difluoro-2,4,4-trimethyl-5-prop-2-enoyloxypentyl) prop-2-enoate?
(3,3-difluoro-2,4,4-trimethyl-5-prop-2-enoyloxypentyl) prop-2-enoate has a molecular weight of 290.31 g/mol, XLogP of 2.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoro-2,4,4-trimethyl-5-prop-2-enoyloxypentyl) prop-2-enoate is sourced from PubChem (CID 134426860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).