4-(1-carboxyethenyl)-2-ethyl-6-[2-(oxiran-2-yl)ethyl]-4-(2,2,2-trifluoroethyl)hepta-2,5-dienedioic acid

C18H21F3O7 — CID 87461450

IUPAC4-(1-carboxyethenyl)-2-ethyl-6-[2-(oxiran-2-yl)ethyl]-4-(2,2,2-trifluoroethyl)hepta-2,5-dienedioic acid
SMILESC=C(C(=O)O)C(C=C(CC)C(=O)O)(C=C(CCC1CO1)C(=O)O)CC(F)(F)F
InChIInChI=1S/C18H21F3O7/c1-3-11(15(24)25)6-17(9-18(19,20)21,10(2)14(22)23)7-12(16(26)27)4-5-13-8-28-13/h6-7,13H,2-5,8-9H2,1H3,(H,22,23)(H,24,25)(H,26,27)
InChIKeyFRQBEQBZRSBJJI-UHFFFAOYSA-N
MW406.35 g/mol
LogP3.18
Rot. Bonds11

About 4-(1-carboxyethenyl)-2-ethyl-6-[2-(oxiran-2-yl)ethyl]-4-(2,2,2-trifluoroethyl)hepta-2,5-dienedioic acid

4-(1-carboxyethenyl)-2-ethyl-6-[2-(oxiran-2-yl)ethyl]-4-(2,2,2-trifluoroethyl)hepta-2,5-dienedioic acid (PubChem CID 87461450) has the molecular formula C18H21F3O7 and a molecular weight of 406.35 g/mol. Its IUPAC name is 4-(1-carboxyethenyl)-2-ethyl-6-[2-(oxiran-2-yl)ethyl]-4-(2,2,2-trifluoroethyl)hepta-2,5-dienedioic acid.

Molecular Properties

Compound Name4-(1-carboxyethenyl)-2-ethyl-6-[2-(oxiran-2-yl)ethyl]-4-(2,2,2-trifluoroethyl)hepta-2,5-dienedioic acid
PubChem CID87461450
Molecular FormulaC18H21F3O7
Molecular Weight406.35 g/mol
Exact Mass406.12
IUPAC Name4-(1-carboxyethenyl)-2-ethyl-6-[2-(oxiran-2-yl)ethyl]-4-(2,2,2-trifluoroethyl)hepta-2,5-dienedioic acid
SMILESC=C(C(=O)O)C(C=C(CC)C(=O)O)(C=C(CCC1CO1)C(=O)O)CC(F)(F)F
InChIInChI=1S/C18H21F3O7/c1-3-11(15(24)25)6-17(9-18(19,20)21,10(2)14(22)23)7-12(16(26)27)4-5-13-8-28-13/h6-7,13H,2-5,8-9H2,1H3,(H,22,23)(H,24,25)(H,26,27)
InChIKeyFRQBEQBZRSBJJI-UHFFFAOYSA-N
XLogP3.18
TPSA124.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.35
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-carboxyethenyl)-2-ethyl-6-[2-(oxiran-2-yl)ethyl]-4-(2,2,2-trifluoroethyl)hepta-2,5-dienedioic acid?
The IUPAC name of 4-(1-carboxyethenyl)-2-ethyl-6-[2-(oxiran-2-yl)ethyl]-4-(2,2,2-trifluoroethyl)hepta-2,5-dienedioic acid (CID 87461450) is 4-(1-carboxyethenyl)-2-ethyl-6-[2-(oxiran-2-yl)ethyl]-4-(2,2,2-trifluoroethyl)hepta-2,5-dienedioic acid.
What is the SMILES notation for 4-(1-carboxyethenyl)-2-ethyl-6-[2-(oxiran-2-yl)ethyl]-4-(2,2,2-trifluoroethyl)hepta-2,5-dienedioic acid?
The canonical SMILES for 4-(1-carboxyethenyl)-2-ethyl-6-[2-(oxiran-2-yl)ethyl]-4-(2,2,2-trifluoroethyl)hepta-2,5-dienedioic acid is C=C(C(=O)O)C(C=C(CC)C(=O)O)(C=C(CCC1CO1)C(=O)O)CC(F)(F)F.
What is the InChIKey of 4-(1-carboxyethenyl)-2-ethyl-6-[2-(oxiran-2-yl)ethyl]-4-(2,2,2-trifluoroethyl)hepta-2,5-dienedioic acid?
The InChIKey is FRQBEQBZRSBJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3O7/c1-3-11(15(24)25)6-17(9-18(19,20)21,10(2)14(22)23)7-12(16(26)27)4-5-13-8-28-13/h6-7,13H,2-5,8-9H2,1H3,(H,22,23)(H,24,25)(H,26,27).
What are the key properties of 4-(1-carboxyethenyl)-2-ethyl-6-[2-(oxiran-2-yl)ethyl]-4-(2,2,2-trifluoroethyl)hepta-2,5-dienedioic acid?
4-(1-carboxyethenyl)-2-ethyl-6-[2-(oxiran-2-yl)ethyl]-4-(2,2,2-trifluoroethyl)hepta-2,5-dienedioic acid has a molecular weight of 406.35 g/mol, XLogP of 3.18, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-carboxyethenyl)-2-ethyl-6-[2-(oxiran-2-yl)ethyl]-4-(2,2,2-trifluoroethyl)hepta-2,5-dienedioic acid is sourced from PubChem (CID 87461450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).