methyl 3-(ethoxymethyl)-2-oxopent-3-enoate

C9H14O4 — CID 71420147

IUPACmethyl 3-(ethoxymethyl)-2-oxopent-3-enoate
SMILESCC=C(COCC)C(=O)C(=O)OC
InChIInChI=1S/C9H14O4/c1-4-7(6-13-5-2)8(10)9(11)12-3/h4H,5-6H2,1-3H3
InChIKeySWBPDHCJCVNYRN-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.71
Rot. Bonds5

About methyl 3-(ethoxymethyl)-2-oxopent-3-enoate

methyl 3-(ethoxymethyl)-2-oxopent-3-enoate (PubChem CID 71420147) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is methyl 3-(ethoxymethyl)-2-oxopent-3-enoate.

Molecular Properties

Compound Namemethyl 3-(ethoxymethyl)-2-oxopent-3-enoate
PubChem CID71420147
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namemethyl 3-(ethoxymethyl)-2-oxopent-3-enoate
SMILESCC=C(COCC)C(=O)C(=O)OC
InChIInChI=1S/C9H14O4/c1-4-7(6-13-5-2)8(10)9(11)12-3/h4H,5-6H2,1-3H3
InChIKeySWBPDHCJCVNYRN-UHFFFAOYSA-N
XLogP0.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(ethoxymethyl)-2-oxopent-3-enoate?
The IUPAC name of methyl 3-(ethoxymethyl)-2-oxopent-3-enoate (CID 71420147) is methyl 3-(ethoxymethyl)-2-oxopent-3-enoate.
What is the SMILES notation for methyl 3-(ethoxymethyl)-2-oxopent-3-enoate?
The canonical SMILES for methyl 3-(ethoxymethyl)-2-oxopent-3-enoate is CC=C(COCC)C(=O)C(=O)OC.
What is the InChIKey of methyl 3-(ethoxymethyl)-2-oxopent-3-enoate?
The InChIKey is SWBPDHCJCVNYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-4-7(6-13-5-2)8(10)9(11)12-3/h4H,5-6H2,1-3H3.
What are the key properties of methyl 3-(ethoxymethyl)-2-oxopent-3-enoate?
methyl 3-(ethoxymethyl)-2-oxopent-3-enoate has a molecular weight of 186.21 g/mol, XLogP of 0.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(ethoxymethyl)-2-oxopent-3-enoate is sourced from PubChem (CID 71420147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).