acetic acid;azane;ethyl acetate

C16H41N3O12 — CID 25050725

IUPACacetic acid;azane;ethyl acetate
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CCOC(C)=O.CCOC(C)=O.N.N.N
InChIInChI=1S/2C4H8O2.4C2H4O2.3H3N/c2*1-3-6-4(2)5;4*1-2(3)4;;;/h2*3H2,1-2H3;4*1H3,(H,3,4);3*1H3
InChIKeyLQEDHBXKZGPZCJ-UHFFFAOYSA-N
MW467.51 g/mol
LogP1.99
Rot. Bonds2

About acetic acid;azane;ethyl acetate

acetic acid;azane;ethyl acetate (PubChem CID 25050725) has the molecular formula C16H41N3O12 and a molecular weight of 467.51 g/mol. Its IUPAC name is acetic acid;azane;ethyl acetate.

Molecular Properties

Compound Nameacetic acid;azane;ethyl acetate
PubChem CID25050725
Molecular FormulaC16H41N3O12
Molecular Weight467.51 g/mol
Exact Mass467.27
IUPAC Nameacetic acid;azane;ethyl acetate
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CCOC(C)=O.CCOC(C)=O.N.N.N
InChIInChI=1S/2C4H8O2.4C2H4O2.3H3N/c2*1-3-6-4(2)5;4*1-2(3)4;;;/h2*3H2,1-2H3;4*1H3,(H,3,4);3*1H3
InChIKeyLQEDHBXKZGPZCJ-UHFFFAOYSA-N
XLogP1.99
TPSA306.80 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500467.51
LogP ≤ 51.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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Related Compounds

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sodium;acetic acid;boranuide;ethyl acetate
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acetic acid;ethyl acetate;methanol;hydrate
CID 22501395
acetic acid;ethyl acetate;propan-2-ol
CID 23298224
ethyl acetate;λ2-plumbane
CID 173068495
ethyl acetate;octacontahydrate
CID 173077486
ethyl acetate;pentacontahydrate
CID 173010597
ethyl acetate;hydroiodide
CID 159926796
ethyl acetate;tetrahydrate
CID 173019761
ethyl acetate;octacontahydrate
CID 173010859
ethyl acetate;heptahydrate
CID 173010679

Frequently Asked Questions

What is the IUPAC name of acetic acid;azane;ethyl acetate?
The IUPAC name of acetic acid;azane;ethyl acetate (CID 25050725) is acetic acid;azane;ethyl acetate.
What is the SMILES notation for acetic acid;azane;ethyl acetate?
The canonical SMILES for acetic acid;azane;ethyl acetate is CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CCOC(C)=O.CCOC(C)=O.N.N.N.
What is the InChIKey of acetic acid;azane;ethyl acetate?
The InChIKey is LQEDHBXKZGPZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H8O2.4C2H4O2.3H3N/c2*1-3-6-4(2)5;4*1-2(3)4;;;/h2*3H2,1-2H3;4*1H3,(H,3,4);3*1H3.
What are the key properties of acetic acid;azane;ethyl acetate?
acetic acid;azane;ethyl acetate has a molecular weight of 467.51 g/mol, XLogP of 1.99, 2 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;azane;ethyl acetate is sourced from PubChem (CID 25050725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).