acetic acid;propanal;hydrate

C5H12O4 — CID 160743945

IUPACacetic acid;propanal;hydrate
SMILESCC(=O)O.CCC=O.O
InChIInChI=1S/C3H6O.C2H4O2.H2O/c1-2-3-4;1-2(3)4;/h3H,2H2,1H3;1H3,(H,3,4);1H2
InChIKeyRVYHBDWTUPEYRB-UHFFFAOYSA-N
MW136.15 g/mol
LogP-0.14
Rot. Bonds1

About acetic acid;propanal;hydrate

acetic acid;propanal;hydrate (PubChem CID 160743945) has the molecular formula C5H12O4 and a molecular weight of 136.15 g/mol. Its IUPAC name is acetic acid;propanal;hydrate.

Molecular Properties

Compound Nameacetic acid;propanal;hydrate
PubChem CID160743945
Molecular FormulaC5H12O4
Molecular Weight136.15 g/mol
Exact Mass136.07
IUPAC Nameacetic acid;propanal;hydrate
SMILESCC(=O)O.CCC=O.O
InChIInChI=1S/C3H6O.C2H4O2.H2O/c1-2-3-4;1-2(3)4;/h3H,2H2,1H3;1H3,(H,3,4);1H2
InChIKeyRVYHBDWTUPEYRB-UHFFFAOYSA-N
XLogP-0.14
TPSA85.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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propanal;propane
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CID 140558923
methane;propanal
CID 159115270
acetic acid;but-1-ene
CID 88520349
acetic acid;decahydrate
CID 163997764
acetic acid;formic acid;methanol;hydrate
CID 162111021
benzene;ethane;propanal
CID 143354976
benzene;propanal;dihydrochloride
CID 174736489
acetic acid;N-ethylethanamine;methanol;hydrate
CID 159655795
propanal;propanoyl chloride
CID 174547301

Frequently Asked Questions

What is the IUPAC name of acetic acid;propanal;hydrate?
The IUPAC name of acetic acid;propanal;hydrate (CID 160743945) is acetic acid;propanal;hydrate.
What is the SMILES notation for acetic acid;propanal;hydrate?
The canonical SMILES for acetic acid;propanal;hydrate is CC(=O)O.CCC=O.O.
What is the InChIKey of acetic acid;propanal;hydrate?
The InChIKey is RVYHBDWTUPEYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O.C2H4O2.H2O/c1-2-3-4;1-2(3)4;/h3H,2H2,1H3;1H3,(H,3,4);1H2.
What are the key properties of acetic acid;propanal;hydrate?
acetic acid;propanal;hydrate has a molecular weight of 136.15 g/mol, XLogP of -0.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;propanal;hydrate is sourced from PubChem (CID 160743945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).