5-methoxycarbonylhexa-2,5-dienoic acid;2,2,2-trifluoroethyl 2-methylprop-2-enoate

C14H17F3O6 — CID 87834460

IUPAC5-methoxycarbonylhexa-2,5-dienoic acid;2,2,2-trifluoroethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(F)(F)F.C=C(CC=CC(=O)O)C(=O)OC
InChIInChI=1S/C8H10O4.C6H7F3O2/c1-6(8(11)12-2)4-3-5-7(9)10;1-4(2)5(10)11-3-6(7,8)9/h3,5H,1,4H2,2H3,(H,9,10);1,3H2,2H3
InChIKeyCNNBQBVMVSDDKU-UHFFFAOYSA-N
MW338.28 g/mol
LogP2.41
Rot. Bonds6

About 5-methoxycarbonylhexa-2,5-dienoic acid;2,2,2-trifluoroethyl 2-methylprop-2-enoate

5-methoxycarbonylhexa-2,5-dienoic acid;2,2,2-trifluoroethyl 2-methylprop-2-enoate (PubChem CID 87834460) has the molecular formula C14H17F3O6 and a molecular weight of 338.28 g/mol. Its IUPAC name is 5-methoxycarbonylhexa-2,5-dienoic acid;2,2,2-trifluoroethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name5-methoxycarbonylhexa-2,5-dienoic acid;2,2,2-trifluoroethyl 2-methylprop-2-enoate
PubChem CID87834460
Molecular FormulaC14H17F3O6
Molecular Weight338.28 g/mol
Exact Mass338.10
IUPAC Name5-methoxycarbonylhexa-2,5-dienoic acid;2,2,2-trifluoroethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(F)(F)F.C=C(CC=CC(=O)O)C(=O)OC
InChIInChI=1S/C8H10O4.C6H7F3O2/c1-6(8(11)12-2)4-3-5-7(9)10;1-4(2)5(10)11-3-6(7,8)9/h3,5H,1,4H2,2H3,(H,9,10);1,3H2,2H3
InChIKeyCNNBQBVMVSDDKU-UHFFFAOYSA-N
XLogP2.41
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.28
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methoxycarbonylhexa-2,5-dienoic acid;2,2,2-trifluoroethyl 2-methylprop-2-enoate?
The IUPAC name of 5-methoxycarbonylhexa-2,5-dienoic acid;2,2,2-trifluoroethyl 2-methylprop-2-enoate (CID 87834460) is 5-methoxycarbonylhexa-2,5-dienoic acid;2,2,2-trifluoroethyl 2-methylprop-2-enoate.
What is the SMILES notation for 5-methoxycarbonylhexa-2,5-dienoic acid;2,2,2-trifluoroethyl 2-methylprop-2-enoate?
The canonical SMILES for 5-methoxycarbonylhexa-2,5-dienoic acid;2,2,2-trifluoroethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC(F)(F)F.C=C(CC=CC(=O)O)C(=O)OC.
What is the InChIKey of 5-methoxycarbonylhexa-2,5-dienoic acid;2,2,2-trifluoroethyl 2-methylprop-2-enoate?
The InChIKey is CNNBQBVMVSDDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4.C6H7F3O2/c1-6(8(11)12-2)4-3-5-7(9)10;1-4(2)5(10)11-3-6(7,8)9/h3,5H,1,4H2,2H3,(H,9,10);1,3H2,2H3.
What are the key properties of 5-methoxycarbonylhexa-2,5-dienoic acid;2,2,2-trifluoroethyl 2-methylprop-2-enoate?
5-methoxycarbonylhexa-2,5-dienoic acid;2,2,2-trifluoroethyl 2-methylprop-2-enoate has a molecular weight of 338.28 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxycarbonylhexa-2,5-dienoic acid;2,2,2-trifluoroethyl 2-methylprop-2-enoate is sourced from PubChem (CID 87834460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).