5-O-ethenyl 1-O-methyl (E)-2-methylpent-2-enedioate

C9H12O4 — CID 57466049

IUPAC5-O-ethenyl 1-O-methyl (E)-2-methylpent-2-enedioate
SMILESC=COC(=O)C/C=C(\C)C(=O)OC
InChIInChI=1S/C9H12O4/c1-4-13-8(10)6-5-7(2)9(11)12-3/h4-5H,1,6H2,2-3H3/b7-5+
InChIKeyFBWXYLLFTRBFLP-FNORWQNLSA-N
MW184.19 g/mol
LogP1.18
Rot. Bonds4

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

5-O-ethenyl 1-O-methyl (E)-2-methylpent-2-enedioate (PubChem CID 57466049) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 5-O-ethenyl 1-O-methyl (E)-2-methylpent-2-enedioate.

Molecular Properties

Compound Name5-O-ethenyl 1-O-methyl (E)-2-methylpent-2-enedioate
PubChem CID57466049
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name5-O-ethenyl 1-O-methyl (E)-2-methylpent-2-enedioate
SMILESC=COC(=O)C/C=C(\C)C(=O)OC
InChIInChI=1S/C9H12O4/c1-4-13-8(10)6-5-7(2)9(11)12-3/h4-5H,1,6H2,2-3H3/b7-5+
InChIKeyFBWXYLLFTRBFLP-FNORWQNLSA-N
XLogP1.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-O-ethenyl 1-O-methyl (E)-2-methylpent-2-enedioate?
The IUPAC name of 5-O-ethenyl 1-O-methyl (E)-2-methylpent-2-enedioate (CID 57466049) is 5-O-ethenyl 1-O-methyl (E)-2-methylpent-2-enedioate.
What is the SMILES notation for 5-O-ethenyl 1-O-methyl (E)-2-methylpent-2-enedioate?
The canonical SMILES for 5-O-ethenyl 1-O-methyl (E)-2-methylpent-2-enedioate is C=COC(=O)C/C=C(\C)C(=O)OC.
What is the InChIKey of 5-O-ethenyl 1-O-methyl (E)-2-methylpent-2-enedioate?
The InChIKey is FBWXYLLFTRBFLP-FNORWQNLSA-N. The full InChI is InChI=1S/C9H12O4/c1-4-13-8(10)6-5-7(2)9(11)12-3/h4-5H,1,6H2,2-3H3/b7-5+.
What are the key properties of 5-O-ethenyl 1-O-methyl (E)-2-methylpent-2-enedioate?
5-O-ethenyl 1-O-methyl (E)-2-methylpent-2-enedioate has a molecular weight of 184.19 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethenyl 1-O-methyl (E)-2-methylpent-2-enedioate is sourced from PubChem (CID 57466049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).