[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl] 2-methylprop-2-enoate

C16H20F6O3 — CID 58695475

IUPAC[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC2CCCCC2C1C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H20F6O3/c1-8(2)13(23)25-11-7-9-5-3-4-6-10(9)12(11)14(24,15(17,18)19)16(20,21)22/h9-12,24H,1,3-7H2,2H3
InChIKeyAESHCDGKCJHJIU-UHFFFAOYSA-N
MW374.32 g/mol
LogP4.16
Rot. Bonds3

About [1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl] 2-methylprop-2-enoate

[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl] 2-methylprop-2-enoate (PubChem CID 58695475) has the molecular formula C16H20F6O3 and a molecular weight of 374.32 g/mol. Its IUPAC name is [1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl] 2-methylprop-2-enoate
PubChem CID58695475
Molecular FormulaC16H20F6O3
Molecular Weight374.32 g/mol
Exact Mass374.13
IUPAC Name[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC2CCCCC2C1C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H20F6O3/c1-8(2)13(23)25-11-7-9-5-3-4-6-10(9)12(11)14(24,15(17,18)19)16(20,21)22/h9-12,24H,1,3-7H2,2H3
InChIKeyAESHCDGKCJHJIU-UHFFFAOYSA-N
XLogP4.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl] 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl] 2-methylprop-2-enoate (CID 58695475) is [1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CC2CCCCC2C1C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl] 2-methylprop-2-enoate?
The InChIKey is AESHCDGKCJHJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F6O3/c1-8(2)13(23)25-11-7-9-5-3-4-6-10(9)12(11)14(24,15(17,18)19)16(20,21)22/h9-12,24H,1,3-7H2,2H3.
What are the key properties of [1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl] 2-methylprop-2-enoate?
[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl] 2-methylprop-2-enoate has a molecular weight of 374.32 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 58695475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).