(E)-5-ethoxy-3-[1-(2-ethoxyethoxy)-1-oxopropan-2-yl]oxycarbonylpent-2-enoic acid

C15H24O8 — CID 5385510

IUPAC(E)-5-ethoxy-3-[1-(2-ethoxyethoxy)-1-oxopropan-2-yl]oxycarbonylpent-2-enoic acid
SMILESCCOCCOC(=O)C(C)OC(=O)/C(=C/C(=O)O)CCOCC
InChIInChI=1S/C15H24O8/c1-4-20-7-6-12(10-13(16)17)15(19)23-11(3)14(18)22-9-8-21-5-2/h10-11H,4-9H2,1-3H3,(H,16,17)/b12-10+
InChIKeyLJKKHRBFLJLAOG-ZRDIBKRKSA-N
MW332.35 g/mol
LogP0.94
Rot. Bonds12

About (E)-5-ethoxy-3-[1-(2-ethoxyethoxy)-1-oxopropan-2-yl]oxycarbonylpent-2-enoic acid

(E)-5-ethoxy-3-[1-(2-ethoxyethoxy)-1-oxopropan-2-yl]oxycarbonylpent-2-enoic acid (PubChem CID 5385510) has the molecular formula C15H24O8 and a molecular weight of 332.35 g/mol. Its IUPAC name is (E)-5-ethoxy-3-[1-(2-ethoxyethoxy)-1-oxopropan-2-yl]oxycarbonylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-5-ethoxy-3-[1-(2-ethoxyethoxy)-1-oxopropan-2-yl]oxycarbonylpent-2-enoic acid
PubChem CID5385510
Molecular FormulaC15H24O8
Molecular Weight332.35 g/mol
Exact Mass332.15
IUPAC Name(E)-5-ethoxy-3-[1-(2-ethoxyethoxy)-1-oxopropan-2-yl]oxycarbonylpent-2-enoic acid
SMILESCCOCCOC(=O)C(C)OC(=O)/C(=C/C(=O)O)CCOCC
InChIInChI=1S/C15H24O8/c1-4-20-7-6-12(10-13(16)17)15(19)23-11(3)14(18)22-9-8-21-5-2/h10-11H,4-9H2,1-3H3,(H,16,17)/b12-10+
InChIKeyLJKKHRBFLJLAOG-ZRDIBKRKSA-N
XLogP0.94
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-5-ethoxy-3-[1-(2-ethoxyethoxy)-1-oxopropan-2-yl]oxycarbonylpent-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-5-ethoxy-3-[1-(2-ethoxyethoxy)-1-oxopropan-2-yl]oxycarbonylpent-2-enoic acid?
The IUPAC name of (E)-5-ethoxy-3-[1-(2-ethoxyethoxy)-1-oxopropan-2-yl]oxycarbonylpent-2-enoic acid (CID 5385510) is (E)-5-ethoxy-3-[1-(2-ethoxyethoxy)-1-oxopropan-2-yl]oxycarbonylpent-2-enoic acid.
What is the SMILES notation for (E)-5-ethoxy-3-[1-(2-ethoxyethoxy)-1-oxopropan-2-yl]oxycarbonylpent-2-enoic acid?
The canonical SMILES for (E)-5-ethoxy-3-[1-(2-ethoxyethoxy)-1-oxopropan-2-yl]oxycarbonylpent-2-enoic acid is CCOCCOC(=O)C(C)OC(=O)/C(=C/C(=O)O)CCOCC.
What is the InChIKey of (E)-5-ethoxy-3-[1-(2-ethoxyethoxy)-1-oxopropan-2-yl]oxycarbonylpent-2-enoic acid?
The InChIKey is LJKKHRBFLJLAOG-ZRDIBKRKSA-N. The full InChI is InChI=1S/C15H24O8/c1-4-20-7-6-12(10-13(16)17)15(19)23-11(3)14(18)22-9-8-21-5-2/h10-11H,4-9H2,1-3H3,(H,16,17)/b12-10+.
What are the key properties of (E)-5-ethoxy-3-[1-(2-ethoxyethoxy)-1-oxopropan-2-yl]oxycarbonylpent-2-enoic acid?
(E)-5-ethoxy-3-[1-(2-ethoxyethoxy)-1-oxopropan-2-yl]oxycarbonylpent-2-enoic acid has a molecular weight of 332.35 g/mol, XLogP of 0.94, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-ethoxy-3-[1-(2-ethoxyethoxy)-1-oxopropan-2-yl]oxycarbonylpent-2-enoic acid is sourced from PubChem (CID 5385510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).