(1,1,1-trifluoro-4-methylpent-3-en-2-yl) 2-methylprop-2-enoate

C10H13F3O2 — CID 167189028

IUPAC(1,1,1-trifluoro-4-methylpent-3-en-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C=C(C)C)C(F)(F)F
InChIInChI=1S/C10H13F3O2/c1-6(2)5-8(10(11,12)13)15-9(14)7(3)4/h5,8H,3H2,1-2,4H3
InChIKeyLQDYOTUZXDXBBM-UHFFFAOYSA-N
MW222.21 g/mol
LogP3.00
Rot. Bonds3

About (1,1,1-trifluoro-4-methylpent-3-en-2-yl) 2-methylprop-2-enoate

(1,1,1-trifluoro-4-methylpent-3-en-2-yl) 2-methylprop-2-enoate (PubChem CID 167189028) has the molecular formula C10H13F3O2 and a molecular weight of 222.21 g/mol. Its IUPAC name is (1,1,1-trifluoro-4-methylpent-3-en-2-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(1,1,1-trifluoro-4-methylpent-3-en-2-yl) 2-methylprop-2-enoate
PubChem CID167189028
Molecular FormulaC10H13F3O2
Molecular Weight222.21 g/mol
Exact Mass222.09
IUPAC Name(1,1,1-trifluoro-4-methylpent-3-en-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C=C(C)C)C(F)(F)F
InChIInChI=1S/C10H13F3O2/c1-6(2)5-8(10(11,12)13)15-9(14)7(3)4/h5,8H,3H2,1-2,4H3
InChIKeyLQDYOTUZXDXBBM-UHFFFAOYSA-N
XLogP3.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis(2-methylprop-2-enoyloxy)acetic acid
CID 56621773
propan-2-yl 2-methylprop-2-enoate
CID 146421311
(2,2,3,3-tetrafluoro-1-hydroxybutyl) 2-methylprop-2-enoate
CID 21187236
[1-(4-fluorophenyl)-3-methylbut-2-enyl] 2-methylprop-2-enoate
CID 167189018
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
(4,4,4-trifluoro-1-hydroxy-1-methoxybutan-2-yl) 2-methylprop-2-enoate
CID 139912990
1,2,2,3,3,4,4,4-octafluorobutyl 2-methylprop-2-enoate
CID 22610830
1,4,4,4-tetrafluorobutyl 2-methylprop-2-enoate
CID 87071252
[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl] 2-methylprop-2-enoate
CID 11199384
1,2,2,3,3,4,4,5,5-nonafluoropentyl 2-methylprop-2-enoate
CID 19024310
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptatriacontafluoroicosan-2-yl 2-methylprop-2-enoate
CID 87776584
2-fluoro-3-(2-methylprop-2-enoyloxy)pentanoic acid
CID 86684661

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-4-methylpent-3-en-2-yl) 2-methylprop-2-enoate?
The IUPAC name of (1,1,1-trifluoro-4-methylpent-3-en-2-yl) 2-methylprop-2-enoate (CID 167189028) is (1,1,1-trifluoro-4-methylpent-3-en-2-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (1,1,1-trifluoro-4-methylpent-3-en-2-yl) 2-methylprop-2-enoate?
The canonical SMILES for (1,1,1-trifluoro-4-methylpent-3-en-2-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC(C=C(C)C)C(F)(F)F.
What is the InChIKey of (1,1,1-trifluoro-4-methylpent-3-en-2-yl) 2-methylprop-2-enoate?
The InChIKey is LQDYOTUZXDXBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O2/c1-6(2)5-8(10(11,12)13)15-9(14)7(3)4/h5,8H,3H2,1-2,4H3.
What are the key properties of (1,1,1-trifluoro-4-methylpent-3-en-2-yl) 2-methylprop-2-enoate?
(1,1,1-trifluoro-4-methylpent-3-en-2-yl) 2-methylprop-2-enoate has a molecular weight of 222.21 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-4-methylpent-3-en-2-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 167189028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).