acetyloxymethyl acetate;azane

C5H11NO4 — CID 172795061

IUPACacetyloxymethyl acetate;azane
SMILESCC(=O)OCOC(C)=O.N
InChIInChI=1S/C5H8O4.H3N/c1-4(6)8-3-9-5(2)7;/h3H2,1-2H3;1H3
InChIKeyQBXYYIGKBUSLQJ-UHFFFAOYSA-N
MW149.15 g/mol
LogP0.23
Rot. Bonds2

About acetyloxymethyl acetate;azane

acetyloxymethyl acetate;azane (PubChem CID 172795061) has the molecular formula C5H11NO4 and a molecular weight of 149.15 g/mol. Its IUPAC name is acetyloxymethyl acetate;azane.

Molecular Properties

Compound Nameacetyloxymethyl acetate;azane
PubChem CID172795061
Molecular FormulaC5H11NO4
Molecular Weight149.15 g/mol
Exact Mass149.07
IUPAC Nameacetyloxymethyl acetate;azane
SMILESCC(=O)OCOC(C)=O.N
InChIInChI=1S/C5H8O4.H3N/c1-4(6)8-3-9-5(2)7;/h3H2,1-2H3;1H3
InChIKeyQBXYYIGKBUSLQJ-UHFFFAOYSA-N
XLogP0.23
TPSA87.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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bis(acetyloxymethyl) propanedioate
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acetyl acetate;acetyloxymethyl acetate;hydroxymethyl acetate
CID 158119502
acetyloxymethoxymethanedithioic acid
CID 175203705
acetyloxymethyl 4-oxopentanoate
CID 88539026
chloromethoxycarbonyloxymethyl acetate
CID 54336470
acetyloxymethyl 2-methylsulfanylacetate;methane
CID 157487366
acetyloxymethyl 4-aminobutanoate
CID 143907258
acetic acid;2-acetyloxyethyl acetate;azane
CID 18969564
acetyloxymethoxymethanimidate
CID 162078063
hydroxymethoxymethoxymethyl acetate
CID 23591688
ethenoxymethyl acetate
CID 54090433

Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl acetate;azane?
The IUPAC name of acetyloxymethyl acetate;azane (CID 172795061) is acetyloxymethyl acetate;azane.
What is the SMILES notation for acetyloxymethyl acetate;azane?
The canonical SMILES for acetyloxymethyl acetate;azane is CC(=O)OCOC(C)=O.N.
What is the InChIKey of acetyloxymethyl acetate;azane?
The InChIKey is QBXYYIGKBUSLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4.H3N/c1-4(6)8-3-9-5(2)7;/h3H2,1-2H3;1H3.
What are the key properties of acetyloxymethyl acetate;azane?
acetyloxymethyl acetate;azane has a molecular weight of 149.15 g/mol, XLogP of 0.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl acetate;azane is sourced from PubChem (CID 172795061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).