[1,1,1,3,3-pentafluoro-2-[(2-methylidenecyclohexyl)methoxy]propan-2-yl] 2-methylprop-2-enoate

C15H19F5O3 — CID 89353996

IUPAC[1,1,1,3,3-pentafluoro-2-[(2-methylidenecyclohexyl)methoxy]propan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(OCC1CCCCC1=C)(C(F)F)C(F)(F)F
InChIInChI=1S/C15H19F5O3/c1-9(2)12(21)23-14(13(16)17,15(18,19)20)22-8-11-7-5-4-6-10(11)3/h11,13H,1,3-8H2,2H3
InChIKeyQHSQTDVTDUYPOY-UHFFFAOYSA-N
MW342.30 g/mol
LogP4.39
Rot. Bonds6

About [1,1,1,3,3-pentafluoro-2-[(2-methylidenecyclohexyl)methoxy]propan-2-yl] 2-methylprop-2-enoate

[1,1,1,3,3-pentafluoro-2-[(2-methylidenecyclohexyl)methoxy]propan-2-yl] 2-methylprop-2-enoate (PubChem CID 89353996) has the molecular formula C15H19F5O3 and a molecular weight of 342.30 g/mol. Its IUPAC name is [1,1,1,3,3-pentafluoro-2-[(2-methylidenecyclohexyl)methoxy]propan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1,1,1,3,3-pentafluoro-2-[(2-methylidenecyclohexyl)methoxy]propan-2-yl] 2-methylprop-2-enoate
PubChem CID89353996
Molecular FormulaC15H19F5O3
Molecular Weight342.30 g/mol
Exact Mass342.13
IUPAC Name[1,1,1,3,3-pentafluoro-2-[(2-methylidenecyclohexyl)methoxy]propan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(OCC1CCCCC1=C)(C(F)F)C(F)(F)F
InChIInChI=1S/C15H19F5O3/c1-9(2)12(21)23-14(13(16)17,15(18,19)20)22-8-11-7-5-4-6-10(11)3/h11,13H,1,3-8H2,2H3
InChIKeyQHSQTDVTDUYPOY-UHFFFAOYSA-N
XLogP4.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-methylprop-2-enoate
CID 89354021
[2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-fluoroprop-2-enoate
CID 89354019
2-cyclopentylpropan-2-yl 2-methylprop-2-enoate
CID 59130085
2-cycloheptylpropan-2-yl 2-methylprop-2-enoate
CID 139975270
N-methoxy-N-methyl-2-[(1R)-2-methylidenecyclohexyl]acetamide
CID 135001013
1-methylidene-2-(2-methylprop-2-enyl)cyclopentane
CID 13218167
1,1-dicyclohexylethyl 2-methylprop-2-enoate
CID 22090694
1-methylidene-2-(2,2,4,4,5-pentamethylhex-5-enyl)cyclododecane
CID 123219702
2-[7-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]propan-2-yl 2-methylprop-2-enoate
CID 89476022
[2-(2-methylprop-2-enoyloxymethyl)cyclohexyl]methyl 2-methylprop-2-enoate
CID 18956888
(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2-methylprop-2-enoate
CID 58445805
2-[7-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]propan-2-yl 2-methylprop-2-enoate
CID 89474742

Frequently Asked Questions

What is the IUPAC name of [1,1,1,3,3-pentafluoro-2-[(2-methylidenecyclohexyl)methoxy]propan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [1,1,1,3,3-pentafluoro-2-[(2-methylidenecyclohexyl)methoxy]propan-2-yl] 2-methylprop-2-enoate (CID 89353996) is [1,1,1,3,3-pentafluoro-2-[(2-methylidenecyclohexyl)methoxy]propan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1,1,1,3,3-pentafluoro-2-[(2-methylidenecyclohexyl)methoxy]propan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1,1,1,3,3-pentafluoro-2-[(2-methylidenecyclohexyl)methoxy]propan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(OCC1CCCCC1=C)(C(F)F)C(F)(F)F.
What is the InChIKey of [1,1,1,3,3-pentafluoro-2-[(2-methylidenecyclohexyl)methoxy]propan-2-yl] 2-methylprop-2-enoate?
The InChIKey is QHSQTDVTDUYPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F5O3/c1-9(2)12(21)23-14(13(16)17,15(18,19)20)22-8-11-7-5-4-6-10(11)3/h11,13H,1,3-8H2,2H3.
What are the key properties of [1,1,1,3,3-pentafluoro-2-[(2-methylidenecyclohexyl)methoxy]propan-2-yl] 2-methylprop-2-enoate?
[1,1,1,3,3-pentafluoro-2-[(2-methylidenecyclohexyl)methoxy]propan-2-yl] 2-methylprop-2-enoate has a molecular weight of 342.30 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,3,3-pentafluoro-2-[(2-methylidenecyclohexyl)methoxy]propan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 89353996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).