ethyl (Z)-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]pent-2-enoate

C12H18O5 — CID 101232105

IUPACethyl (Z)-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]pent-2-enoate
SMILESCCOC(=O)/C=C(/CC)O/C=C/C(=O)OCC
InChIInChI=1S/C12H18O5/c1-4-10(9-12(14)16-6-3)17-8-7-11(13)15-5-2/h7-9H,4-6H2,1-3H3/b8-7+,10-9-
InChIKeyQOSGFVOOUYFIOB-GOJKSUSPSA-N
MW242.27 g/mol
LogP1.94
Rot. Bonds7

About ethyl (Z)-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]pent-2-enoate

ethyl (Z)-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]pent-2-enoate (PubChem CID 101232105) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is ethyl (Z)-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]pent-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]pent-2-enoate
PubChem CID101232105
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Nameethyl (Z)-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]pent-2-enoate
SMILESCCOC(=O)/C=C(/CC)O/C=C/C(=O)OCC
InChIInChI=1S/C12H18O5/c1-4-10(9-12(14)16-6-3)17-8-7-11(13)15-5-2/h7-9H,4-6H2,1-3H3/b8-7+,10-9-
InChIKeyQOSGFVOOUYFIOB-GOJKSUSPSA-N
XLogP1.94
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-[(E)-3-ethoxy-3-oxoprop-1-enoxy]pent-2-enoate?
The IUPAC name of ethyl (Z)-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]pent-2-enoate (CID 101232105) is ethyl (Z)-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]pent-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]pent-2-enoate?
The canonical SMILES for ethyl (Z)-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]pent-2-enoate is CCOC(=O)/C=C(/CC)O/C=C/C(=O)OCC.
What is the InChIKey of ethyl (Z)-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]pent-2-enoate?
The InChIKey is QOSGFVOOUYFIOB-GOJKSUSPSA-N. The full InChI is InChI=1S/C12H18O5/c1-4-10(9-12(14)16-6-3)17-8-7-11(13)15-5-2/h7-9H,4-6H2,1-3H3/b8-7+,10-9-.
What are the key properties of ethyl (Z)-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]pent-2-enoate?
ethyl (Z)-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]pent-2-enoate has a molecular weight of 242.27 g/mol, XLogP of 1.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]pent-2-enoate is sourced from PubChem (CID 101232105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).