ethyl (E)-4,4-dimethoxy-3-methylbut-2-enoate

C9H16O4 — CID 6365872

IUPACethyl (E)-4,4-dimethoxy-3-methylbut-2-enoate
SMILESCCOC(=O)/C=C(\C)C(OC)OC
InChIInChI=1S/C9H16O4/c1-5-13-8(10)6-7(2)9(11-3)12-4/h6,9H,5H2,1-4H3/b7-6+
InChIKeyMYHCWGDFZQZTQA-VOTSOKGWSA-N
MW188.22 g/mol
LogP1.11
Rot. Bonds5

About ethyl (E)-4,4-dimethoxy-3-methylbut-2-enoate

ethyl (E)-4,4-dimethoxy-3-methylbut-2-enoate (PubChem CID 6365872) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is ethyl (E)-4,4-dimethoxy-3-methylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4,4-dimethoxy-3-methylbut-2-enoate
PubChem CID6365872
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Nameethyl (E)-4,4-dimethoxy-3-methylbut-2-enoate
SMILESCCOC(=O)/C=C(\C)C(OC)OC
InChIInChI=1S/C9H16O4/c1-5-13-8(10)6-7(2)9(11-3)12-4/h6,9H,5H2,1-4H3/b7-6+
InChIKeyMYHCWGDFZQZTQA-VOTSOKGWSA-N
XLogP1.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (E)-4,4-dimethoxy-3-methylbut-2-enoate?
The IUPAC name of ethyl (E)-4,4-dimethoxy-3-methylbut-2-enoate (CID 6365872) is ethyl (E)-4,4-dimethoxy-3-methylbut-2-enoate.
What is the SMILES notation for ethyl (E)-4,4-dimethoxy-3-methylbut-2-enoate?
The canonical SMILES for ethyl (E)-4,4-dimethoxy-3-methylbut-2-enoate is CCOC(=O)/C=C(\C)C(OC)OC.
What is the InChIKey of ethyl (E)-4,4-dimethoxy-3-methylbut-2-enoate?
The InChIKey is MYHCWGDFZQZTQA-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H16O4/c1-5-13-8(10)6-7(2)9(11-3)12-4/h6,9H,5H2,1-4H3/b7-6+.
What are the key properties of ethyl (E)-4,4-dimethoxy-3-methylbut-2-enoate?
ethyl (E)-4,4-dimethoxy-3-methylbut-2-enoate has a molecular weight of 188.22 g/mol, XLogP of 1.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4,4-dimethoxy-3-methylbut-2-enoate is sourced from PubChem (CID 6365872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).