[3-ethyl-3-[1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl]oxyhex-5-enyl] 2-methylprop-2-enoate

C18H27F3O5 — CID 134171402

IUPAC[3-ethyl-3-[1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl]oxyhex-5-enyl] 2-methylprop-2-enoate
SMILESC=CCC(CC)(CCOC(=O)C(=C)C)OC(C)C(=O)OCCC(F)(F)F
InChIInChI=1S/C18H27F3O5/c1-6-8-17(7-2,9-11-24-15(22)13(3)4)26-14(5)16(23)25-12-10-18(19,20)21/h6,14H,1,3,7-12H2,2,4-5H3
InChIKeyUSPCOMAGYIOAFV-UHFFFAOYSA-N
MW380.40 g/mol
LogP4.12
Rot. Bonds12

About [3-ethyl-3-[1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl]oxyhex-5-enyl] 2-methylprop-2-enoate

[3-ethyl-3-[1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl]oxyhex-5-enyl] 2-methylprop-2-enoate (PubChem CID 134171402) has the molecular formula C18H27F3O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is [3-ethyl-3-[1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl]oxyhex-5-enyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-ethyl-3-[1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl]oxyhex-5-enyl] 2-methylprop-2-enoate
PubChem CID134171402
Molecular FormulaC18H27F3O5
Molecular Weight380.40 g/mol
Exact Mass380.18
IUPAC Name[3-ethyl-3-[1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl]oxyhex-5-enyl] 2-methylprop-2-enoate
SMILESC=CCC(CC)(CCOC(=O)C(=C)C)OC(C)C(=O)OCCC(F)(F)F
InChIInChI=1S/C18H27F3O5/c1-6-8-17(7-2,9-11-24-15(22)13(3)4)26-14(5)16(23)25-12-10-18(19,20)21/h6,14H,1,3,7-12H2,2,4-5H3
InChIKeyUSPCOMAGYIOAFV-UHFFFAOYSA-N
XLogP4.12
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-ethyl-3-[1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl]oxyhex-5-enyl] 2-methylprop-2-enoate?
The IUPAC name of [3-ethyl-3-[1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl]oxyhex-5-enyl] 2-methylprop-2-enoate (CID 134171402) is [3-ethyl-3-[1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl]oxyhex-5-enyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-ethyl-3-[1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl]oxyhex-5-enyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-ethyl-3-[1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl]oxyhex-5-enyl] 2-methylprop-2-enoate is C=CCC(CC)(CCOC(=O)C(=C)C)OC(C)C(=O)OCCC(F)(F)F.
What is the InChIKey of [3-ethyl-3-[1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl]oxyhex-5-enyl] 2-methylprop-2-enoate?
The InChIKey is USPCOMAGYIOAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3O5/c1-6-8-17(7-2,9-11-24-15(22)13(3)4)26-14(5)16(23)25-12-10-18(19,20)21/h6,14H,1,3,7-12H2,2,4-5H3.
What are the key properties of [3-ethyl-3-[1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl]oxyhex-5-enyl] 2-methylprop-2-enoate?
[3-ethyl-3-[1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl]oxyhex-5-enyl] 2-methylprop-2-enoate has a molecular weight of 380.40 g/mol, XLogP of 4.12, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-3-[1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl]oxyhex-5-enyl] 2-methylprop-2-enoate is sourced from PubChem (CID 134171402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).