[5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-methylprop-2-enoate

C18H24F6O3 — CID 167044480

IUPAC[5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCCC2C1CCCC2C(OC)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H24F6O3/c1-10(2)15(25)27-14-9-5-6-11-12(14)7-4-8-13(11)16(26-3,17(19,20)21)18(22,23)24/h11-14H,1,4-9H2,2-3H3
InChIKeyYAELVZAQPYPMLP-UHFFFAOYSA-N
MW402.38 g/mol
LogP5.20
Rot. Bonds4

About [5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-methylprop-2-enoate

[5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-methylprop-2-enoate (PubChem CID 167044480) has the molecular formula C18H24F6O3 and a molecular weight of 402.38 g/mol. Its IUPAC name is [5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-methylprop-2-enoate
PubChem CID167044480
Molecular FormulaC18H24F6O3
Molecular Weight402.38 g/mol
Exact Mass402.16
IUPAC Name[5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCCC2C1CCCC2C(OC)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H24F6O3/c1-10(2)15(25)27-14-9-5-6-11-12(14)7-4-8-13(11)16(26-3,17(19,20)21)18(22,23)24/h11-14H,1,4-9H2,2-3H3
InChIKeyYAELVZAQPYPMLP-UHFFFAOYSA-N
XLogP5.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.38
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-methylprop-2-enoate?
The IUPAC name of [5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-methylprop-2-enoate (CID 167044480) is [5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-methylprop-2-enoate?
The canonical SMILES for [5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCCC2C1CCCC2C(OC)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-methylprop-2-enoate?
The InChIKey is YAELVZAQPYPMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F6O3/c1-10(2)15(25)27-14-9-5-6-11-12(14)7-4-8-13(11)16(26-3,17(19,20)21)18(22,23)24/h11-14H,1,4-9H2,2-3H3.
What are the key properties of [5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-methylprop-2-enoate?
[5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-methylprop-2-enoate has a molecular weight of 402.38 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 167044480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).