(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoic acid

C9H8O7 — CID 122499741

IUPAC(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoic acid
SMILESCc1oc(=O)oc1COC(=O)/C=C/C(=O)O
InChIInChI=1S/C9H8O7/c1-5-6(16-9(13)15-5)4-14-8(12)3-2-7(10)11/h2-3H,4H2,1H3,(H,10,11)/b3-2+
InChIKeyNIXQIVCEGDYVGE-NSCUHMNNSA-N
MW228.16 g/mol
LogP0.23
Rot. Bonds4

About (E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoic acid

(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoic acid (PubChem CID 122499741) has the molecular formula C9H8O7 and a molecular weight of 228.16 g/mol. Its IUPAC name is (E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoic acid
PubChem CID122499741
Molecular FormulaC9H8O7
Molecular Weight228.16 g/mol
Exact Mass228.03
IUPAC Name(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoic acid
SMILESCc1oc(=O)oc1COC(=O)/C=C/C(=O)O
InChIInChI=1S/C9H8O7/c1-5-6(16-9(13)15-5)4-14-8(12)3-2-7(10)11/h2-3H,4H2,1H3,(H,10,11)/b3-2+
InChIKeyNIXQIVCEGDYVGE-NSCUHMNNSA-N
XLogP0.23
TPSA106.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.16
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoic acid (CID 122499741) is (E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoic acid is Cc1oc(=O)oc1COC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoic acid?
The InChIKey is NIXQIVCEGDYVGE-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H8O7/c1-5-6(16-9(13)15-5)4-14-8(12)3-2-7(10)11/h2-3H,4H2,1H3,(H,10,11)/b3-2+.
What are the key properties of (E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoic acid?
(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoic acid has a molecular weight of 228.16 g/mol, XLogP of 0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 122499741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).