methane;prop-2-enal

C5H12O — CID 173485967

IUPACmethane;prop-2-enal
SMILESC.C.C=CC=O
InChIInChI=1S/C3H4O.2CH4/c1-2-3-4;;/h2-3H,1H2;2*1H4
InChIKeyITFRUGUELBFTKN-UHFFFAOYSA-N
MW88.15 g/mol
LogP1.64
Rot. Bonds1

About methane;prop-2-enal

methane;prop-2-enal (PubChem CID 173485967) has the molecular formula C5H12O and a molecular weight of 88.15 g/mol. Its IUPAC name is methane;prop-2-enal.

Molecular Properties

Compound Namemethane;prop-2-enal
PubChem CID173485967
Molecular FormulaC5H12O
Molecular Weight88.15 g/mol
Exact Mass88.09
IUPAC Namemethane;prop-2-enal
SMILESC.C.C=CC=O
InChIInChI=1S/C3H4O.2CH4/c1-2-3-4;;/h2-3H,1H2;2*1H4
InChIKeyITFRUGUELBFTKN-UHFFFAOYSA-N
XLogP1.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50088.15
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

nickel;prop-2-enal
CID 57465256
prop-2-enal;hydrochloride
CID 140682111
bis(prop-2-enal);hydrate
CID 18686470
alumane;prop-2-enal
CID 174642654
ethene;prop-2-enal
CID 159863612
2-methylpropane;prop-2-enal
CID 174892552
dimethyltin;prop-2-enal
CID 174610223
methanol;prop-2-enal;hydrate
CID 88804900
naphthalene;prop-2-enal
CID 174260828
2,2-bis(hydroxymethyl)propane-1,3-diol;prop-2-enal
CID 88845117
3-methylbut-3-en-2-one;prop-2-enal
CID 118509414
2-methyloxirane;prop-2-enal
CID 159099687

Frequently Asked Questions

What is the IUPAC name of methane;prop-2-enal?
The IUPAC name of methane;prop-2-enal (CID 173485967) is methane;prop-2-enal.
What is the SMILES notation for methane;prop-2-enal?
The canonical SMILES for methane;prop-2-enal is C.C.C=CC=O.
What is the InChIKey of methane;prop-2-enal?
The InChIKey is ITFRUGUELBFTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O.2CH4/c1-2-3-4;;/h2-3H,1H2;2*1H4.
What are the key properties of methane;prop-2-enal?
methane;prop-2-enal has a molecular weight of 88.15 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methane;prop-2-enal is sourced from PubChem (CID 173485967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).