4-methoxycarbonyloxane-4-carboxylic acid

C8H12O5 — CID 68587950

IUPAC4-methoxycarbonyloxane-4-carboxylic acid
SMILESCOC(=O)C1(C(=O)O)CCOCC1
InChIInChI=1S/C8H12O5/c1-12-7(11)8(6(9)10)2-4-13-5-3-8/h2-5H2,1H3,(H,9,10)
InChIKeyAFDILZPEVGQEQU-UHFFFAOYSA-N
MW188.18 g/mol
LogP0.04
Rot. Bonds2

About 4-methoxycarbonyloxane-4-carboxylic acid

4-methoxycarbonyloxane-4-carboxylic acid (PubChem CID 68587950) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is 4-methoxycarbonyloxane-4-carboxylic acid.

Molecular Properties

Compound Name4-methoxycarbonyloxane-4-carboxylic acid
PubChem CID68587950
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name4-methoxycarbonyloxane-4-carboxylic acid
SMILESCOC(=O)C1(C(=O)O)CCOCC1
InChIInChI=1S/C8H12O5/c1-12-7(11)8(6(9)10)2-4-13-5-3-8/h2-5H2,1H3,(H,9,10)
InChIKeyAFDILZPEVGQEQU-UHFFFAOYSA-N
XLogP0.04
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxycarbonyloxane-4-carboxylic acid?
The IUPAC name of 4-methoxycarbonyloxane-4-carboxylic acid (CID 68587950) is 4-methoxycarbonyloxane-4-carboxylic acid.
What is the SMILES notation for 4-methoxycarbonyloxane-4-carboxylic acid?
The canonical SMILES for 4-methoxycarbonyloxane-4-carboxylic acid is COC(=O)C1(C(=O)O)CCOCC1.
What is the InChIKey of 4-methoxycarbonyloxane-4-carboxylic acid?
The InChIKey is AFDILZPEVGQEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5/c1-12-7(11)8(6(9)10)2-4-13-5-3-8/h2-5H2,1H3,(H,9,10).
What are the key properties of 4-methoxycarbonyloxane-4-carboxylic acid?
4-methoxycarbonyloxane-4-carboxylic acid has a molecular weight of 188.18 g/mol, XLogP of 0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxycarbonyloxane-4-carboxylic acid is sourced from PubChem (CID 68587950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).