5-O-ethyl 1-O-methyl (E)-3-methylpent-2-enedioate

C9H14O4 — CID 5372586

IUPAC5-O-ethyl 1-O-methyl (E)-3-methylpent-2-enedioate
SMILESCCOC(=O)C/C(C)=C/C(=O)OC
InChIInChI=1S/C9H14O4/c1-4-13-9(11)6-7(2)5-8(10)12-3/h5H,4,6H2,1-3H3/b7-5+
InChIKeyWPMUHHZROGJWCH-FNORWQNLSA-N
MW186.21 g/mol
LogP1.06
Rot. Bonds4

About 5-O-ethyl 1-O-methyl (E)-3-methylpent-2-enedioate

5-O-ethyl 1-O-methyl (E)-3-methylpent-2-enedioate (PubChem CID 5372586) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 5-O-ethyl 1-O-methyl (E)-3-methylpent-2-enedioate.

Molecular Properties

Compound Name5-O-ethyl 1-O-methyl (E)-3-methylpent-2-enedioate
PubChem CID5372586
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name5-O-ethyl 1-O-methyl (E)-3-methylpent-2-enedioate
SMILESCCOC(=O)C/C(C)=C/C(=O)OC
InChIInChI=1S/C9H14O4/c1-4-13-9(11)6-7(2)5-8(10)12-3/h5H,4,6H2,1-3H3/b7-5+
InChIKeyWPMUHHZROGJWCH-FNORWQNLSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 19859999
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Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 1-O-methyl (E)-3-methylpent-2-enedioate?
The IUPAC name of 5-O-ethyl 1-O-methyl (E)-3-methylpent-2-enedioate (CID 5372586) is 5-O-ethyl 1-O-methyl (E)-3-methylpent-2-enedioate.
What is the SMILES notation for 5-O-ethyl 1-O-methyl (E)-3-methylpent-2-enedioate?
The canonical SMILES for 5-O-ethyl 1-O-methyl (E)-3-methylpent-2-enedioate is CCOC(=O)C/C(C)=C/C(=O)OC.
What is the InChIKey of 5-O-ethyl 1-O-methyl (E)-3-methylpent-2-enedioate?
The InChIKey is WPMUHHZROGJWCH-FNORWQNLSA-N. The full InChI is InChI=1S/C9H14O4/c1-4-13-9(11)6-7(2)5-8(10)12-3/h5H,4,6H2,1-3H3/b7-5+.
What are the key properties of 5-O-ethyl 1-O-methyl (E)-3-methylpent-2-enedioate?
5-O-ethyl 1-O-methyl (E)-3-methylpent-2-enedioate 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 5-O-ethyl 1-O-methyl (E)-3-methylpent-2-enedioate is sourced from PubChem (CID 5372586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).