methyl 3-methylidene-2-(2-methyl-4-methylidenehex-5-en-2-yl)oxy-4-(trifluoromethyl)pent-4-enoate

C16H21F3O3 — CID 123210530

IUPACmethyl 3-methylidene-2-(2-methyl-4-methylidenehex-5-en-2-yl)oxy-4-(trifluoromethyl)pent-4-enoate
SMILESC=CC(=C)CC(C)(C)OC(C(=C)C(=C)C(F)(F)F)C(=O)OC
InChIInChI=1S/C16H21F3O3/c1-8-10(2)9-15(5,6)22-13(14(20)21-7)11(3)12(4)16(17,18)19/h8,13H,1-4,9H2,5-7H3
InChIKeyIJTXSNDFHDKYAU-UHFFFAOYSA-N
MW318.34 g/mol
LogP4.13
Rot. Bonds8

About methyl 3-methylidene-2-(2-methyl-4-methylidenehex-5-en-2-yl)oxy-4-(trifluoromethyl)pent-4-enoate

methyl 3-methylidene-2-(2-methyl-4-methylidenehex-5-en-2-yl)oxy-4-(trifluoromethyl)pent-4-enoate (PubChem CID 123210530) has the molecular formula C16H21F3O3 and a molecular weight of 318.34 g/mol. Its IUPAC name is methyl 3-methylidene-2-(2-methyl-4-methylidenehex-5-en-2-yl)oxy-4-(trifluoromethyl)pent-4-enoate.

Molecular Properties

Compound Namemethyl 3-methylidene-2-(2-methyl-4-methylidenehex-5-en-2-yl)oxy-4-(trifluoromethyl)pent-4-enoate
PubChem CID123210530
Molecular FormulaC16H21F3O3
Molecular Weight318.34 g/mol
Exact Mass318.14
IUPAC Namemethyl 3-methylidene-2-(2-methyl-4-methylidenehex-5-en-2-yl)oxy-4-(trifluoromethyl)pent-4-enoate
SMILESC=CC(=C)CC(C)(C)OC(C(=C)C(=C)C(F)(F)F)C(=O)OC
InChIInChI=1S/C16H21F3O3/c1-8-10(2)9-15(5,6)22-13(14(20)21-7)11(3)12(4)16(17,18)19/h8,13H,1-4,9H2,5-7H3
InChIKeyIJTXSNDFHDKYAU-UHFFFAOYSA-N
XLogP4.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-methylidene-2-(2-methyl-4-methylidenehex-5-en-2-yl)oxy-4-(trifluoromethyl)pent-4-enoate with MolForge

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Related Compounds

Ethyl 2-(allyloxy)-3,3-difluoro-2-methylpent-4-enoate
CID 86690122
[3-Ethyl-3-[1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl]oxyhex-5-enyl] 2-methylprop-2-enoate
CID 134171402
methyl (E)-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)hex-4-enoate
CID 134590702
ethyl 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)hex-5-enoate
CID 162726624
2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)hex-5-enoic acid
CID 162726657
ethyl 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)pent-4-enoate
CID 169137435
methyl (E)-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)hept-4-enoate
CID 162593829
Ethyl 4-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxy]pent-4-enoate
CID 123490995

Frequently Asked Questions

What is the IUPAC name of methyl 3-methylidene-2-(2-methyl-4-methylidenehex-5-en-2-yl)oxy-4-(trifluoromethyl)pent-4-enoate?
The IUPAC name of methyl 3-methylidene-2-(2-methyl-4-methylidenehex-5-en-2-yl)oxy-4-(trifluoromethyl)pent-4-enoate (CID 123210530) is methyl 3-methylidene-2-(2-methyl-4-methylidenehex-5-en-2-yl)oxy-4-(trifluoromethyl)pent-4-enoate.
What is the SMILES notation for methyl 3-methylidene-2-(2-methyl-4-methylidenehex-5-en-2-yl)oxy-4-(trifluoromethyl)pent-4-enoate?
The canonical SMILES for methyl 3-methylidene-2-(2-methyl-4-methylidenehex-5-en-2-yl)oxy-4-(trifluoromethyl)pent-4-enoate is C=CC(=C)CC(C)(C)OC(C(=C)C(=C)C(F)(F)F)C(=O)OC.
What is the InChIKey of methyl 3-methylidene-2-(2-methyl-4-methylidenehex-5-en-2-yl)oxy-4-(trifluoromethyl)pent-4-enoate?
The InChIKey is IJTXSNDFHDKYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3O3/c1-8-10(2)9-15(5,6)22-13(14(20)21-7)11(3)12(4)16(17,18)19/h8,13H,1-4,9H2,5-7H3.
What are the key properties of methyl 3-methylidene-2-(2-methyl-4-methylidenehex-5-en-2-yl)oxy-4-(trifluoromethyl)pent-4-enoate?
methyl 3-methylidene-2-(2-methyl-4-methylidenehex-5-en-2-yl)oxy-4-(trifluoromethyl)pent-4-enoate has a molecular weight of 318.34 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methylidene-2-(2-methyl-4-methylidenehex-5-en-2-yl)oxy-4-(trifluoromethyl)pent-4-enoate is sourced from PubChem (CID 123210530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).