ethyl 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)hex-5-enoate

C16H21F3O3 — CID 162726624

IUPACethyl 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)hex-5-enoate
SMILESC=C/C=C(\C=C)COC(CCC=C)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C16H21F3O3/c1-5-9-11-15(16(17,18)19,14(20)21-8-4)22-12-13(7-3)10-6-2/h5-7,10H,1-3,8-9,11-12H2,4H3/b13-10+
InChIKeyIQSANYJNAPNXIH-JLHYYAGUSA-N
MW318.34 g/mol
LogP4.13
Rot. Bonds10

About ethyl 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)hex-5-enoate

ethyl 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)hex-5-enoate (PubChem CID 162726624) has the molecular formula C16H21F3O3 and a molecular weight of 318.34 g/mol. Its IUPAC name is ethyl 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)hex-5-enoate.

Molecular Properties

Compound Nameethyl 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)hex-5-enoate
PubChem CID162726624
Molecular FormulaC16H21F3O3
Molecular Weight318.34 g/mol
Exact Mass318.14
IUPAC Nameethyl 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)hex-5-enoate
SMILESC=C/C=C(\C=C)COC(CCC=C)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C16H21F3O3/c1-5-9-11-15(16(17,18)19,14(20)21-8-4)22-12-13(7-3)10-6-2/h5-7,10H,1-3,8-9,11-12H2,4H3/b13-10+
InChIKeyIQSANYJNAPNXIH-JLHYYAGUSA-N
XLogP4.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl 4-methyl-2-(trifluoromethyl)-3,6-dihydro-2H-pyran-2-carboxylate
CID 4920698
Methyl 3-methylidene-2-(2-methyl-4-methylidenehex-5-en-2-yl)oxy-4-(trifluoromethyl)pent-4-enoate
CID 123210530
methyl (E)-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)hex-4-enoate
CID 134590702
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 (6S)-4-methyl-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate
CID 7323299
methyl (6R)-4-methyl-6-(trifluoromethyl)-2,5-dihydropyran-6-carboxylate
CID 7323300
Propan-2-yl 1-dodecan-2-yloxy-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate
CID 152565647
methyl (E)-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)hept-4-enoate
CID 162593829

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)hex-5-enoate?
The IUPAC name of ethyl 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)hex-5-enoate (CID 162726624) is ethyl 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)hex-5-enoate.
What is the SMILES notation for ethyl 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)hex-5-enoate?
The canonical SMILES for ethyl 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)hex-5-enoate is C=C/C=C(\C=C)COC(CCC=C)(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)hex-5-enoate?
The InChIKey is IQSANYJNAPNXIH-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H21F3O3/c1-5-9-11-15(16(17,18)19,14(20)21-8-4)22-12-13(7-3)10-6-2/h5-7,10H,1-3,8-9,11-12H2,4H3/b13-10+.
What are the key properties of ethyl 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)hex-5-enoate?
ethyl 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)hex-5-enoate has a molecular weight of 318.34 g/mol, XLogP of 4.13, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)hex-5-enoate is sourced from PubChem (CID 162726624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).