acetaldehyde;acetic acid;ethanol;methane;molecular oxygen;dihydrate

C10H29O11+ — CID 161204916

IUPACacetaldehyde;acetic acid;ethanol;methane;molecular oxygen;dihydrate
SMILESC.C.CC(=O)O.CC=O.CC=O.O.O.O=O.O=O.[CH2+]CO
InChIInChI=1S/C2H4O2.C2H5O.2C2H4O.2CH4.2O2.2H2O/c1-2(3)4;3*1-2-3;;;2*1-2;;/h1H3,(H,3,4);3H,1-2H2;2*2H,1H3;2*1H4;;;2*1H2/q;+1;;;;;;;;
InChIKeyUNODTEMEOOPPEB-UHFFFAOYSA-N
MW325.33 g/mol
LogP0.07
Rot. Bonds

About acetaldehyde;acetic acid;ethanol;methane;molecular oxygen;dihydrate

acetaldehyde;acetic acid;ethanol;methane;molecular oxygen;dihydrate (PubChem CID 161204916) has the molecular formula C10H29O11+ and a molecular weight of 325.33 g/mol. Its IUPAC name is acetaldehyde;acetic acid;ethanol;methane;molecular oxygen;dihydrate.

Molecular Properties

Compound Nameacetaldehyde;acetic acid;ethanol;methane;molecular oxygen;dihydrate
PubChem CID161204916
Molecular FormulaC10H29O11+
Molecular Weight325.33 g/mol
Exact Mass325.17
IUPAC Nameacetaldehyde;acetic acid;ethanol;methane;molecular oxygen;dihydrate
SMILESC.C.CC(=O)O.CC=O.CC=O.O.O.O=O.O=O.[CH2+]CO
InChIInChI=1S/C2H4O2.C2H5O.2C2H4O.2CH4.2O2.2H2O/c1-2(3)4;3*1-2-3;;;2*1-2;;/h1H3,(H,3,4);3H,1-2H2;2*2H,1H3;2*1H4;;;2*1H2/q;+1;;;;;;;;
InChIKeyUNODTEMEOOPPEB-UHFFFAOYSA-N
XLogP0.07
TPSA222.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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CID 19826480
Acetaldehyde;acetic acid;ethanol
CID 19853207
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CID 88744385
Acetic acid;ethanol
CID 157177983
Acetic acid;ethanol
CID 157584319
Acetaldehyde;acetic acid;ethanol;methane
CID 157819323
Acetaldehyde;deuterium monohydride;ethanol;hydrogen peroxide;dihydrate
CID 158259676
Acetaldehyde;acetic acid;methane
CID 158482570
Acetaldehyde;ethanol;hydrogen peroxide;methane;molecular oxygen;dihydrate
CID 158982623
CID 159038991
CID 159038991
Acetaldehyde;acetic acid;ethanol;ethyl acetate
CID 159882398
Acetic acid;formic acid
CID 159996804

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;acetic acid;ethanol;methane;molecular oxygen;dihydrate?
The IUPAC name of acetaldehyde;acetic acid;ethanol;methane;molecular oxygen;dihydrate (CID 161204916) is acetaldehyde;acetic acid;ethanol;methane;molecular oxygen;dihydrate.
What is the SMILES notation for acetaldehyde;acetic acid;ethanol;methane;molecular oxygen;dihydrate?
The canonical SMILES for acetaldehyde;acetic acid;ethanol;methane;molecular oxygen;dihydrate is C.C.CC(=O)O.CC=O.CC=O.O.O.O=O.O=O.[CH2+]CO.
What is the InChIKey of acetaldehyde;acetic acid;ethanol;methane;molecular oxygen;dihydrate?
The InChIKey is UNODTEMEOOPPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4O2.C2H5O.2C2H4O.2CH4.2O2.2H2O/c1-2(3)4;3*1-2-3;;;2*1-2;;/h1H3,(H,3,4);3H,1-2H2;2*2H,1H3;2*1H4;;;2*1H2/q;+1;;;;;;;;.
What are the key properties of acetaldehyde;acetic acid;ethanol;methane;molecular oxygen;dihydrate?
acetaldehyde;acetic acid;ethanol;methane;molecular oxygen;dihydrate has a molecular weight of 325.33 g/mol, XLogP of 0.07, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;acetic acid;ethanol;methane;molecular oxygen;dihydrate is sourced from PubChem (CID 161204916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).