[(Z)-4-(2-methylbutan-2-yloxy)but-2-enyl] (E)-5-ethyl-5-hydroxy-4-oxohept-2-enoate

C18H30O5 — CID 90440800

IUPAC[(Z)-4-(2-methylbutan-2-yloxy)but-2-enyl] (E)-5-ethyl-5-hydroxy-4-oxohept-2-enoate
SMILESCCC(C)(C)OC/C=C\COC(=O)/C=C/C(=O)C(O)(CC)CC
InChIInChI=1S/C18H30O5/c1-6-17(4,5)23-14-10-9-13-22-16(20)12-11-15(19)18(21,7-2)8-3/h9-12,21H,6-8,13-14H2,1-5H3/b10-9-,12-11+
InChIKeyNLWJQVXBWQGNSJ-XAZJVICWSA-N
MW326.43 g/mol
LogP2.97
Rot. Bonds11

About [(Z)-4-(2-methylbutan-2-yloxy)but-2-enyl] (E)-5-ethyl-5-hydroxy-4-oxohept-2-enoate

[(Z)-4-(2-methylbutan-2-yloxy)but-2-enyl] (E)-5-ethyl-5-hydroxy-4-oxohept-2-enoate (PubChem CID 90440800) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is [(Z)-4-(2-methylbutan-2-yloxy)but-2-enyl] (E)-5-ethyl-5-hydroxy-4-oxohept-2-enoate.

Molecular Properties

Compound Name[(Z)-4-(2-methylbutan-2-yloxy)but-2-enyl] (E)-5-ethyl-5-hydroxy-4-oxohept-2-enoate
PubChem CID90440800
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Name[(Z)-4-(2-methylbutan-2-yloxy)but-2-enyl] (E)-5-ethyl-5-hydroxy-4-oxohept-2-enoate
SMILESCCC(C)(C)OC/C=C\COC(=O)/C=C/C(=O)C(O)(CC)CC
InChIInChI=1S/C18H30O5/c1-6-17(4,5)23-14-10-9-13-22-16(20)12-11-15(19)18(21,7-2)8-3/h9-12,21H,6-8,13-14H2,1-5H3/b10-9-,12-11+
InChIKeyNLWJQVXBWQGNSJ-XAZJVICWSA-N
XLogP2.97
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z)-4-(2-methylbutan-2-yloxy)but-2-enyl] (E)-5-ethyl-5-hydroxy-4-oxohept-2-enoate?
The IUPAC name of [(Z)-4-(2-methylbutan-2-yloxy)but-2-enyl] (E)-5-ethyl-5-hydroxy-4-oxohept-2-enoate (CID 90440800) is [(Z)-4-(2-methylbutan-2-yloxy)but-2-enyl] (E)-5-ethyl-5-hydroxy-4-oxohept-2-enoate.
What is the SMILES notation for [(Z)-4-(2-methylbutan-2-yloxy)but-2-enyl] (E)-5-ethyl-5-hydroxy-4-oxohept-2-enoate?
The canonical SMILES for [(Z)-4-(2-methylbutan-2-yloxy)but-2-enyl] (E)-5-ethyl-5-hydroxy-4-oxohept-2-enoate is CCC(C)(C)OC/C=C\COC(=O)/C=C/C(=O)C(O)(CC)CC.
What is the InChIKey of [(Z)-4-(2-methylbutan-2-yloxy)but-2-enyl] (E)-5-ethyl-5-hydroxy-4-oxohept-2-enoate?
The InChIKey is NLWJQVXBWQGNSJ-XAZJVICWSA-N. The full InChI is InChI=1S/C18H30O5/c1-6-17(4,5)23-14-10-9-13-22-16(20)12-11-15(19)18(21,7-2)8-3/h9-12,21H,6-8,13-14H2,1-5H3/b10-9-,12-11+.
What are the key properties of [(Z)-4-(2-methylbutan-2-yloxy)but-2-enyl] (E)-5-ethyl-5-hydroxy-4-oxohept-2-enoate?
[(Z)-4-(2-methylbutan-2-yloxy)but-2-enyl] (E)-5-ethyl-5-hydroxy-4-oxohept-2-enoate has a molecular weight of 326.43 g/mol, XLogP of 2.97, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-(2-methylbutan-2-yloxy)but-2-enyl] (E)-5-ethyl-5-hydroxy-4-oxohept-2-enoate is sourced from PubChem (CID 90440800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).