acetic acid;ethene;ethenyl acetate;ethyl acetate;molecular hydrogen;molecular oxygen

C12H24O8 — CID 161034826

IUPACacetic acid;ethene;ethenyl acetate;ethyl acetate;molecular hydrogen;molecular oxygen
SMILESC=C.C=COC(C)=O.CC(=O)O.CCOC(C)=O.O=O.[H][H]
InChIInChI=1S/C4H8O2.C4H6O2.C2H4O2.C2H4.O2.H2/c2*1-3-6-4(2)5;1-2(3)4;2*1-2;/h3H2,1-2H3;3H,1H2,2H3;1H3,(H,3,4);1-2H2;;1H
InChIKeyPJJQSFPPHLCKAI-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.47
Rot. Bonds2

About acetic acid;ethene;ethenyl acetate;ethyl acetate;molecular hydrogen;molecular oxygen

acetic acid;ethene;ethenyl acetate;ethyl acetate;molecular hydrogen;molecular oxygen (PubChem CID 161034826) has the molecular formula C12H24O8 and a molecular weight of 296.32 g/mol. Its IUPAC name is acetic acid;ethene;ethenyl acetate;ethyl acetate;molecular hydrogen;molecular oxygen.

Molecular Properties

Compound Nameacetic acid;ethene;ethenyl acetate;ethyl acetate;molecular hydrogen;molecular oxygen
PubChem CID161034826
Molecular FormulaC12H24O8
Molecular Weight296.32 g/mol
Exact Mass296.15
IUPAC Nameacetic acid;ethene;ethenyl acetate;ethyl acetate;molecular hydrogen;molecular oxygen
SMILESC=C.C=COC(C)=O.CC(=O)O.CCOC(C)=O.O=O.[H][H]
InChIInChI=1S/C4H8O2.C4H6O2.C2H4O2.C2H4.O2.H2/c2*1-3-6-4(2)5;1-2(3)4;2*1-2;/h3H2,1-2H3;3H,1H2,2H3;1H3,(H,3,4);1-2H2;;1H
InChIKeyPJJQSFPPHLCKAI-UHFFFAOYSA-N
XLogP2.47
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 7904
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Frequently Asked Questions

What is the IUPAC name of acetic acid;ethene;ethenyl acetate;ethyl acetate;molecular hydrogen;molecular oxygen?
The IUPAC name of acetic acid;ethene;ethenyl acetate;ethyl acetate;molecular hydrogen;molecular oxygen (CID 161034826) is acetic acid;ethene;ethenyl acetate;ethyl acetate;molecular hydrogen;molecular oxygen.
What is the SMILES notation for acetic acid;ethene;ethenyl acetate;ethyl acetate;molecular hydrogen;molecular oxygen?
The canonical SMILES for acetic acid;ethene;ethenyl acetate;ethyl acetate;molecular hydrogen;molecular oxygen is C=C.C=COC(C)=O.CC(=O)O.CCOC(C)=O.O=O.[H][H].
What is the InChIKey of acetic acid;ethene;ethenyl acetate;ethyl acetate;molecular hydrogen;molecular oxygen?
The InChIKey is PJJQSFPPHLCKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.C4H6O2.C2H4O2.C2H4.O2.H2/c2*1-3-6-4(2)5;1-2(3)4;2*1-2;/h3H2,1-2H3;3H,1H2,2H3;1H3,(H,3,4);1-2H2;;1H.
What are the key properties of acetic acid;ethene;ethenyl acetate;ethyl acetate;molecular hydrogen;molecular oxygen?
acetic acid;ethene;ethenyl acetate;ethyl acetate;molecular hydrogen;molecular oxygen has a molecular weight of 296.32 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethene;ethenyl acetate;ethyl acetate;molecular hydrogen;molecular oxygen is sourced from PubChem (CID 161034826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).