acetic acid;acetonitrile;1,2-dimethoxyethane;ethyl acetate

C12H25NO6 — CID 173461682

IUPACacetic acid;acetonitrile;1,2-dimethoxyethane;ethyl acetate
SMILESCC#N.CC(=O)O.CCOC(C)=O.COCCOC
InChIInChI=1S/C4H10O2.C4H8O2.C2H3N.C2H4O2/c1-5-3-4-6-2;1-3-6-4(2)5;1-2-3;1-2(3)4/h3-4H2,1-2H3;3H2,1-2H3;1H3;1H3,(H,3,4)
InChIKeyASVQDHIPRUKPGT-UHFFFAOYSA-N
MW279.33 g/mol
LogP1.47
Rot. Bonds4

About acetic acid;acetonitrile;1,2-dimethoxyethane;ethyl acetate

acetic acid;acetonitrile;1,2-dimethoxyethane;ethyl acetate (PubChem CID 173461682) has the molecular formula C12H25NO6 and a molecular weight of 279.33 g/mol. Its IUPAC name is acetic acid;acetonitrile;1,2-dimethoxyethane;ethyl acetate.

Molecular Properties

Compound Nameacetic acid;acetonitrile;1,2-dimethoxyethane;ethyl acetate
PubChem CID173461682
Molecular FormulaC12H25NO6
Molecular Weight279.33 g/mol
Exact Mass279.17
IUPAC Nameacetic acid;acetonitrile;1,2-dimethoxyethane;ethyl acetate
SMILESCC#N.CC(=O)O.CCOC(C)=O.COCCOC
InChIInChI=1S/C4H10O2.C4H8O2.C2H3N.C2H4O2/c1-5-3-4-6-2;1-3-6-4(2)5;1-2-3;1-2(3)4/h3-4H2,1-2H3;3H2,1-2H3;1H3;1H3,(H,3,4)
InChIKeyASVQDHIPRUKPGT-UHFFFAOYSA-N
XLogP1.47
TPSA105.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

acetonitrile;ethyl acetate
CID 158437642
bis(acetonitrile);ethyl acetate
CID 87902691
1,2-dimethoxyethane;ethyl acetate
CID 87198031
acetic acid;ethyl acetate;methanol;hydrate
CID 22501395
acetic acid;ethyl acetate;hydroiodide
CID 174390773
acetic acid;azane;ethyl acetate
CID 25050725
acetonitrile;ethyl acetate;heptane
CID 159862103
ethyl acetate;pentahydrate
CID 173286699
ethyl acetate;tetrahydrate
CID 173019761
ethyl acetate;octacontahydrate
CID 173077486
ethyl acetate;pentacontahydrate
CID 173010597
ethyl acetate;octacontahydrate
CID 173010859

Frequently Asked Questions

What is the IUPAC name of acetic acid;acetonitrile;1,2-dimethoxyethane;ethyl acetate?
The IUPAC name of acetic acid;acetonitrile;1,2-dimethoxyethane;ethyl acetate (CID 173461682) is acetic acid;acetonitrile;1,2-dimethoxyethane;ethyl acetate.
What is the SMILES notation for acetic acid;acetonitrile;1,2-dimethoxyethane;ethyl acetate?
The canonical SMILES for acetic acid;acetonitrile;1,2-dimethoxyethane;ethyl acetate is CC#N.CC(=O)O.CCOC(C)=O.COCCOC.
What is the InChIKey of acetic acid;acetonitrile;1,2-dimethoxyethane;ethyl acetate?
The InChIKey is ASVQDHIPRUKPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2.C4H8O2.C2H3N.C2H4O2/c1-5-3-4-6-2;1-3-6-4(2)5;1-2-3;1-2(3)4/h3-4H2,1-2H3;3H2,1-2H3;1H3;1H3,(H,3,4).
What are the key properties of acetic acid;acetonitrile;1,2-dimethoxyethane;ethyl acetate?
acetic acid;acetonitrile;1,2-dimethoxyethane;ethyl acetate has a molecular weight of 279.33 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;acetonitrile;1,2-dimethoxyethane;ethyl acetate is sourced from PubChem (CID 173461682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).