ethyl (Z)-3,5,5-triethoxypent-2-enoate

C13H24O5 — CID 13036395

IUPACethyl (Z)-3,5,5-triethoxypent-2-enoate
SMILESCCOC(=O)/C=C(/CC(OCC)OCC)OCC
InChIInChI=1S/C13H24O5/c1-5-15-11(9-12(14)16-6-2)10-13(17-7-3)18-8-4/h9,13H,5-8,10H2,1-4H3/b11-9-
InChIKeyHOZMQLDXPHIKJT-LUAWRHEFSA-N
MW260.33 g/mol
LogP2.26
Rot. Bonds10

About ethyl (Z)-3,5,5-triethoxypent-2-enoate

ethyl (Z)-3,5,5-triethoxypent-2-enoate (PubChem CID 13036395) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is ethyl (Z)-3,5,5-triethoxypent-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3,5,5-triethoxypent-2-enoate
PubChem CID13036395
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Nameethyl (Z)-3,5,5-triethoxypent-2-enoate
SMILESCCOC(=O)/C=C(/CC(OCC)OCC)OCC
InChIInChI=1S/C13H24O5/c1-5-15-11(9-12(14)16-6-2)10-13(17-7-3)18-8-4/h9,13H,5-8,10H2,1-4H3/b11-9-
InChIKeyHOZMQLDXPHIKJT-LUAWRHEFSA-N
XLogP2.26
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3,5,5-triethoxypent-2-enoate?
The IUPAC name of ethyl (Z)-3,5,5-triethoxypent-2-enoate (CID 13036395) is ethyl (Z)-3,5,5-triethoxypent-2-enoate.
What is the SMILES notation for ethyl (Z)-3,5,5-triethoxypent-2-enoate?
The canonical SMILES for ethyl (Z)-3,5,5-triethoxypent-2-enoate is CCOC(=O)/C=C(/CC(OCC)OCC)OCC.
What is the InChIKey of ethyl (Z)-3,5,5-triethoxypent-2-enoate?
The InChIKey is HOZMQLDXPHIKJT-LUAWRHEFSA-N. The full InChI is InChI=1S/C13H24O5/c1-5-15-11(9-12(14)16-6-2)10-13(17-7-3)18-8-4/h9,13H,5-8,10H2,1-4H3/b11-9-.
What are the key properties of ethyl (Z)-3,5,5-triethoxypent-2-enoate?
ethyl (Z)-3,5,5-triethoxypent-2-enoate has a molecular weight of 260.33 g/mol, XLogP of 2.26, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3,5,5-triethoxypent-2-enoate is sourced from PubChem (CID 13036395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).