ethyl (Z)-3-methoxy-5-oxopent-3-enoate

C8H12O4 — CID 134923087

IUPACethyl (Z)-3-methoxy-5-oxopent-3-enoate
SMILESCCOC(=O)C/C(=C/C=O)OC
InChIInChI=1S/C8H12O4/c1-3-12-8(10)6-7(11-2)4-5-9/h4-5H,3,6H2,1-2H3/b7-4-
InChIKeyKFHFLFXILUOUFP-DAXSKMNVSA-N
MW172.18 g/mol
LogP0.67
Rot. Bonds5

About ethyl (Z)-3-methoxy-5-oxopent-3-enoate

ethyl (Z)-3-methoxy-5-oxopent-3-enoate (PubChem CID 134923087) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is ethyl (Z)-3-methoxy-5-oxopent-3-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-methoxy-5-oxopent-3-enoate
PubChem CID134923087
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Nameethyl (Z)-3-methoxy-5-oxopent-3-enoate
SMILESCCOC(=O)C/C(=C/C=O)OC
InChIInChI=1S/C8H12O4/c1-3-12-8(10)6-7(11-2)4-5-9/h4-5H,3,6H2,1-2H3/b7-4-
InChIKeyKFHFLFXILUOUFP-DAXSKMNVSA-N
XLogP0.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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-methoxy-5-oxopent-3-enoate?
The IUPAC name of ethyl (Z)-3-methoxy-5-oxopent-3-enoate (CID 134923087) is ethyl (Z)-3-methoxy-5-oxopent-3-enoate.
What is the SMILES notation for ethyl (Z)-3-methoxy-5-oxopent-3-enoate?
The canonical SMILES for ethyl (Z)-3-methoxy-5-oxopent-3-enoate is CCOC(=O)C/C(=C/C=O)OC.
What is the InChIKey of ethyl (Z)-3-methoxy-5-oxopent-3-enoate?
The InChIKey is KFHFLFXILUOUFP-DAXSKMNVSA-N. The full InChI is InChI=1S/C8H12O4/c1-3-12-8(10)6-7(11-2)4-5-9/h4-5H,3,6H2,1-2H3/b7-4-.
What are the key properties of ethyl (Z)-3-methoxy-5-oxopent-3-enoate?
ethyl (Z)-3-methoxy-5-oxopent-3-enoate has a molecular weight of 172.18 g/mol, XLogP of 0.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-methoxy-5-oxopent-3-enoate is sourced from PubChem (CID 134923087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).