ethyl (E)-3-(6-hydroxyhept-4-yn-3-yloxy)but-2-enoate

C13H20O4 — CID 122221407

IUPACethyl (E)-3-(6-hydroxyhept-4-yn-3-yloxy)but-2-enoate
SMILESCCOC(=O)/C=C(\C)OC(C#CC(C)O)CC
InChIInChI=1S/C13H20O4/c1-5-12(8-7-10(3)14)17-11(4)9-13(15)16-6-2/h9-10,12,14H,5-6H2,1-4H3/b11-9+
InChIKeyKUBJTIAQGLGLGE-PKNBQFBNSA-N
MW240.30 g/mol
LogP1.63
Rot. Bonds5

About ethyl (E)-3-(6-hydroxyhept-4-yn-3-yloxy)but-2-enoate

ethyl (E)-3-(6-hydroxyhept-4-yn-3-yloxy)but-2-enoate (PubChem CID 122221407) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is ethyl (E)-3-(6-hydroxyhept-4-yn-3-yloxy)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(6-hydroxyhept-4-yn-3-yloxy)but-2-enoate
PubChem CID122221407
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Nameethyl (E)-3-(6-hydroxyhept-4-yn-3-yloxy)but-2-enoate
SMILESCCOC(=O)/C=C(\C)OC(C#CC(C)O)CC
InChIInChI=1S/C13H20O4/c1-5-12(8-7-10(3)14)17-11(4)9-13(15)16-6-2/h9-10,12,14H,5-6H2,1-4H3/b11-9+
InChIKeyKUBJTIAQGLGLGE-PKNBQFBNSA-N
XLogP1.63
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl (E)-3-(6-hydroxyhept-4-yn-3-yloxy)but-2-enoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl (Z,4R)-4-fluoro-3-methylpent-2-enoate
CID 51777340
ethyl 3,4-dimethylhept-2-enoate
CID 123957528
ethyl 3-hydroxybut-2-enoate
CID 54692957
ethyl (2Z)-3,4,7-trimethylocta-2,6-dienoate
CID 14526716
CID 59042173
CID 59042173
ethyl (E)-3-prop-2-ynoxybut-2-enoate
CID 134974971
ethanol;bis(ethyl 3-hydroxybut-2-enoate);titanium
CID 176729456
ethyl 3-diethoxyphosphoryloxybut-2-enoate
CID 21883
ethyl 3-hydroxy-4-methylpent-2-enoate
CID 71406966
ethyl (E)-3-amino-4-methylpent-2-enoate
CID 11579171
CID 57369572
CID 57369572
ethyl (2E,4E)-3-ethoxy-6-hydroxyocta-2,4-dienoate
CID 101021108

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(6-hydroxyhept-4-yn-3-yloxy)but-2-enoate?
The IUPAC name of ethyl (E)-3-(6-hydroxyhept-4-yn-3-yloxy)but-2-enoate (CID 122221407) is ethyl (E)-3-(6-hydroxyhept-4-yn-3-yloxy)but-2-enoate.
What is the SMILES notation for ethyl (E)-3-(6-hydroxyhept-4-yn-3-yloxy)but-2-enoate?
The canonical SMILES for ethyl (E)-3-(6-hydroxyhept-4-yn-3-yloxy)but-2-enoate is CCOC(=O)/C=C(\C)OC(C#CC(C)O)CC.
What is the InChIKey of ethyl (E)-3-(6-hydroxyhept-4-yn-3-yloxy)but-2-enoate?
The InChIKey is KUBJTIAQGLGLGE-PKNBQFBNSA-N. The full InChI is InChI=1S/C13H20O4/c1-5-12(8-7-10(3)14)17-11(4)9-13(15)16-6-2/h9-10,12,14H,5-6H2,1-4H3/b11-9+.
What are the key properties of ethyl (E)-3-(6-hydroxyhept-4-yn-3-yloxy)but-2-enoate?
ethyl (E)-3-(6-hydroxyhept-4-yn-3-yloxy)but-2-enoate has a molecular weight of 240.30 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(6-hydroxyhept-4-yn-3-yloxy)but-2-enoate is sourced from PubChem (CID 122221407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).