methyl 5-butoxy-5-methoxy-3-(trifluoromethyl)pent-2-enoate

C12H19F3O4 — CID 156786514

IUPACmethyl 5-butoxy-5-methoxy-3-(trifluoromethyl)pent-2-enoate
SMILESCCCCOC(CC(=CC(=O)OC)C(F)(F)F)OC
InChIInChI=1S/C12H19F3O4/c1-4-5-6-19-11(18-3)8-9(12(13,14)15)7-10(16)17-2/h7,11H,4-6,8H2,1-3H3
InChIKeySKPUGAWOXMEHCG-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.83
Rot. Bonds8

About methyl 5-butoxy-5-methoxy-3-(trifluoromethyl)pent-2-enoate

methyl 5-butoxy-5-methoxy-3-(trifluoromethyl)pent-2-enoate (PubChem CID 156786514) has the molecular formula C12H19F3O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is methyl 5-butoxy-5-methoxy-3-(trifluoromethyl)pent-2-enoate.

Molecular Properties

Compound Namemethyl 5-butoxy-5-methoxy-3-(trifluoromethyl)pent-2-enoate
PubChem CID156786514
Molecular FormulaC12H19F3O4
Molecular Weight284.27 g/mol
Exact Mass284.12
IUPAC Namemethyl 5-butoxy-5-methoxy-3-(trifluoromethyl)pent-2-enoate
SMILESCCCCOC(CC(=CC(=O)OC)C(F)(F)F)OC
InChIInChI=1S/C12H19F3O4/c1-4-5-6-19-11(18-3)8-9(12(13,14)15)7-10(16)17-2/h7,11H,4-6,8H2,1-3H3
InChIKeySKPUGAWOXMEHCG-UHFFFAOYSA-N
XLogP2.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-1,1,1-trifluoro-4-methoxybutane
CID 71345040
1-butoxypropyl methyl carbonate
CID 87247964
ethyl 3,3-dibutoxypropanoate
CID 14297450
1,1,3,3-tetrabutoxypropan-2-one
CID 546234
methyl (Z)-5-hydroxy-3-methoxytetradec-2-enoate
CID 101474321
dimethyl 3,4-dipropylhexa-2,4-dienedioate
CID 606910
methyl 3-iodohept-2-enoate
CID 71346581
methyl (Z)-3-methyloct-2-enoate
CID 14332772
(1R)-1-butoxy-2,2,2-trifluoroethanol
CID 102316577
3,3-dihexadecoxypropanoic acid
CID 88656990
ethyl 3-(trifluoromethyl)pent-2-enoate
CID 76705621
methyl (Z)-3-methoxyoct-2-enoate
CID 129407763

Frequently Asked Questions

What is the IUPAC name of methyl 5-butoxy-5-methoxy-3-(trifluoromethyl)pent-2-enoate?
The IUPAC name of methyl 5-butoxy-5-methoxy-3-(trifluoromethyl)pent-2-enoate (CID 156786514) is methyl 5-butoxy-5-methoxy-3-(trifluoromethyl)pent-2-enoate.
What is the SMILES notation for methyl 5-butoxy-5-methoxy-3-(trifluoromethyl)pent-2-enoate?
The canonical SMILES for methyl 5-butoxy-5-methoxy-3-(trifluoromethyl)pent-2-enoate is CCCCOC(CC(=CC(=O)OC)C(F)(F)F)OC.
What is the InChIKey of methyl 5-butoxy-5-methoxy-3-(trifluoromethyl)pent-2-enoate?
The InChIKey is SKPUGAWOXMEHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O4/c1-4-5-6-19-11(18-3)8-9(12(13,14)15)7-10(16)17-2/h7,11H,4-6,8H2,1-3H3.
What are the key properties of methyl 5-butoxy-5-methoxy-3-(trifluoromethyl)pent-2-enoate?
methyl 5-butoxy-5-methoxy-3-(trifluoromethyl)pent-2-enoate has a molecular weight of 284.27 g/mol, XLogP of 2.83, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-butoxy-5-methoxy-3-(trifluoromethyl)pent-2-enoate is sourced from PubChem (CID 156786514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).