methanol;prop-2-enal;hydrate

C4H10O3 — CID 88804900

IUPACmethanol;prop-2-enal;hydrate
SMILESC=CC=O.CO.O
InChIInChI=1S/C3H4O.CH4O.H2O/c1-2-3-4;1-2;/h2-3H,1H2;2H,1H3;1H2
InChIKeyVKDSFJFBOKSRIL-UHFFFAOYSA-N
MW106.12 g/mol
LogP-0.84
Rot. Bonds1

About methanol;prop-2-enal;hydrate

methanol;prop-2-enal;hydrate (PubChem CID 88804900) has the molecular formula C4H10O3 and a molecular weight of 106.12 g/mol. Its IUPAC name is methanol;prop-2-enal;hydrate.

Molecular Properties

Compound Namemethanol;prop-2-enal;hydrate
PubChem CID88804900
Molecular FormulaC4H10O3
Molecular Weight106.12 g/mol
Exact Mass106.06
IUPAC Namemethanol;prop-2-enal;hydrate
SMILESC=CC=O.CO.O
InChIInChI=1S/C3H4O.CH4O.H2O/c1-2-3-4;1-2;/h2-3H,1H2;2H,1H3;1H2
InChIKeyVKDSFJFBOKSRIL-UHFFFAOYSA-N
XLogP-0.84
TPSA68.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.12
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(prop-2-enal);hydrate
CID 18686470
nickel;prop-2-enal
CID 57465256
prop-2-enal;hydrochloride
CID 140682111
methane;prop-2-enal
CID 173485967
ethene;prop-2-enal
CID 159863612
alumane;prop-2-enal
CID 174642654
2-methylpropane;prop-2-enal
CID 174892552
dimethyltin;prop-2-enal
CID 174610223
acetonitrile;propan-2-one;prop-2-enal
CID 87702978
3-methylbut-3-en-2-one;prop-2-enal
CID 118509414
2,2-bis(hydroxymethyl)propane-1,3-diol;prop-2-enal
CID 88845117
acetaldehyde;buta-1,3-diene
CID 157419668

Frequently Asked Questions

What is the IUPAC name of methanol;prop-2-enal;hydrate?
The IUPAC name of methanol;prop-2-enal;hydrate (CID 88804900) is methanol;prop-2-enal;hydrate.
What is the SMILES notation for methanol;prop-2-enal;hydrate?
The canonical SMILES for methanol;prop-2-enal;hydrate is C=CC=O.CO.O.
What is the InChIKey of methanol;prop-2-enal;hydrate?
The InChIKey is VKDSFJFBOKSRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O.CH4O.H2O/c1-2-3-4;1-2;/h2-3H,1H2;2H,1H3;1H2.
What are the key properties of methanol;prop-2-enal;hydrate?
methanol;prop-2-enal;hydrate has a molecular weight of 106.12 g/mol, XLogP of -0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;prop-2-enal;hydrate is sourced from PubChem (CID 88804900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).