methyl (2Z)-2-(3-oxo-1,4-dioxan-2-ylidene)acetate

C7H8O5 — CID 134855205

IUPACmethyl (2Z)-2-(3-oxo-1,4-dioxan-2-ylidene)acetate
SMILESCOC(=O)/C=C1\OCCOC1=O
InChIInChI=1S/C7H8O5/c1-10-6(8)4-5-7(9)12-3-2-11-5/h4H,2-3H2,1H3/b5-4-
InChIKeyMQQICJBKENPXLC-PLNGDYQASA-N
MW172.14 g/mol
LogP-0.38
Rot. Bonds1

About methyl (2Z)-2-(3-oxo-1,4-dioxan-2-ylidene)acetate

methyl (2Z)-2-(3-oxo-1,4-dioxan-2-ylidene)acetate (PubChem CID 134855205) has the molecular formula C7H8O5 and a molecular weight of 172.14 g/mol. Its IUPAC name is methyl (2Z)-2-(3-oxo-1,4-dioxan-2-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-(3-oxo-1,4-dioxan-2-ylidene)acetate
PubChem CID134855205
Molecular FormulaC7H8O5
Molecular Weight172.14 g/mol
Exact Mass172.04
IUPAC Namemethyl (2Z)-2-(3-oxo-1,4-dioxan-2-ylidene)acetate
SMILESCOC(=O)/C=C1\OCCOC1=O
InChIInChI=1S/C7H8O5/c1-10-6(8)4-5-7(9)12-3-2-11-5/h4H,2-3H2,1H3/b5-4-
InChIKeyMQQICJBKENPXLC-PLNGDYQASA-N
XLogP-0.38
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl (2Z)-2-(3-oxo-1,4-dioxan-2-ylidene)acetate?
The IUPAC name of methyl (2Z)-2-(3-oxo-1,4-dioxan-2-ylidene)acetate (CID 134855205) is methyl (2Z)-2-(3-oxo-1,4-dioxan-2-ylidene)acetate.
What is the SMILES notation for methyl (2Z)-2-(3-oxo-1,4-dioxan-2-ylidene)acetate?
The canonical SMILES for methyl (2Z)-2-(3-oxo-1,4-dioxan-2-ylidene)acetate is COC(=O)/C=C1\OCCOC1=O.
What is the InChIKey of methyl (2Z)-2-(3-oxo-1,4-dioxan-2-ylidene)acetate?
The InChIKey is MQQICJBKENPXLC-PLNGDYQASA-N. The full InChI is InChI=1S/C7H8O5/c1-10-6(8)4-5-7(9)12-3-2-11-5/h4H,2-3H2,1H3/b5-4-.
What are the key properties of methyl (2Z)-2-(3-oxo-1,4-dioxan-2-ylidene)acetate?
methyl (2Z)-2-(3-oxo-1,4-dioxan-2-ylidene)acetate has a molecular weight of 172.14 g/mol, XLogP of -0.38, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-(3-oxo-1,4-dioxan-2-ylidene)acetate is sourced from PubChem (CID 134855205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).