ethyl (Z)-2-acetyl-3-methoxybut-2-enoate

C9H14O4 — CID 59083777

IUPACethyl (Z)-2-acetyl-3-methoxybut-2-enoate
SMILESCCOC(=O)/C(C(C)=O)=C(/C)OC
InChIInChI=1S/C9H14O4/c1-5-13-9(11)8(6(2)10)7(3)12-4/h5H2,1-4H3/b8-7-
InChIKeyGLAPXQNIQSGRRS-FPLPWBNLSA-N
MW186.21 g/mol
LogP1.06
Rot. Bonds4

About ethyl (Z)-2-acetyl-3-methoxybut-2-enoate

ethyl (Z)-2-acetyl-3-methoxybut-2-enoate (PubChem CID 59083777) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is ethyl (Z)-2-acetyl-3-methoxybut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-acetyl-3-methoxybut-2-enoate
PubChem CID59083777
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Nameethyl (Z)-2-acetyl-3-methoxybut-2-enoate
SMILESCCOC(=O)/C(C(C)=O)=C(/C)OC
InChIInChI=1S/C9H14O4/c1-5-13-9(11)8(6(2)10)7(3)12-4/h5H2,1-4H3/b8-7-
InChIKeyGLAPXQNIQSGRRS-FPLPWBNLSA-N
XLogP1.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-acetyl-3-methoxybut-2-enoate?
The IUPAC name of ethyl (Z)-2-acetyl-3-methoxybut-2-enoate (CID 59083777) is ethyl (Z)-2-acetyl-3-methoxybut-2-enoate.
What is the SMILES notation for ethyl (Z)-2-acetyl-3-methoxybut-2-enoate?
The canonical SMILES for ethyl (Z)-2-acetyl-3-methoxybut-2-enoate is CCOC(=O)/C(C(C)=O)=C(/C)OC.
What is the InChIKey of ethyl (Z)-2-acetyl-3-methoxybut-2-enoate?
The InChIKey is GLAPXQNIQSGRRS-FPLPWBNLSA-N. The full InChI is InChI=1S/C9H14O4/c1-5-13-9(11)8(6(2)10)7(3)12-4/h5H2,1-4H3/b8-7-.
What are the key properties of ethyl (Z)-2-acetyl-3-methoxybut-2-enoate?
ethyl (Z)-2-acetyl-3-methoxybut-2-enoate has a molecular weight of 186.21 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-acetyl-3-methoxybut-2-enoate is sourced from PubChem (CID 59083777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).