2-methyl(113C)prop-2-enal

C4H6O — CID 71749931

IUPAC2-methyl(113C)prop-2-enal
SMILESC=C(C)[13CH]=O
InChIInChI=1S/C4H6O/c1-4(2)3-5/h3H,1H2,2H3/i3+1
InChIKeySTNJBCKSHOAVAJ-LBPDFUHNSA-N
MW71.08 g/mol
LogP0.76
Rot. Bonds1

About 2-methyl(113C)prop-2-enal

2-methyl(113C)prop-2-enal (PubChem CID 71749931) has the molecular formula C4H6O and a molecular weight of 71.08 g/mol. Its IUPAC name is 2-methyl(113C)prop-2-enal.

Molecular Properties

Compound Name2-methyl(113C)prop-2-enal
PubChem CID71749931
Molecular FormulaC4H6O
Molecular Weight71.08 g/mol
Exact Mass71.05
IUPAC Name2-methyl(113C)prop-2-enal
SMILESC=C(C)[13CH]=O
InChIInChI=1S/C4H6O/c1-4(2)3-5/h3H,1H2,2H3/i3+1
InChIKeySTNJBCKSHOAVAJ-LBPDFUHNSA-N
XLogP0.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50071.08
LogP ≤ 50.76
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl(113C)prop-2-enal?
The IUPAC name of 2-methyl(113C)prop-2-enal (CID 71749931) is 2-methyl(113C)prop-2-enal.
What is the SMILES notation for 2-methyl(113C)prop-2-enal?
The canonical SMILES for 2-methyl(113C)prop-2-enal is C=C(C)[13CH]=O.
What is the InChIKey of 2-methyl(113C)prop-2-enal?
The InChIKey is STNJBCKSHOAVAJ-LBPDFUHNSA-N. The full InChI is InChI=1S/C4H6O/c1-4(2)3-5/h3H,1H2,2H3/i3+1.
What are the key properties of 2-methyl(113C)prop-2-enal?
2-methyl(113C)prop-2-enal has a molecular weight of 71.08 g/mol, XLogP of 0.76, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl(113C)prop-2-enal is sourced from PubChem (CID 71749931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).