2-(113C)methyl(1,2,3-13C3)prop-1-ene

C4H8 — CID 11990935

IUPAC2-(113C)methyl(1,2,3-13C3)prop-1-ene
SMILES[13CH2]=[13C]([13CH3])[13CH3]
InChIInChI=1S/C4H8/c1-4(2)3/h1H2,2-3H3/i1+1,2+1,3+1,4+1
InChIKeyVQTUBCCKSQIDNK-JCDJMFQYSA-N
MW60.08 g/mol
LogP1.58
Rot. Bonds

About 2-(113C)methyl(1,2,3-13C3)prop-1-ene

2-(113C)methyl(1,2,3-13C3)prop-1-ene (PubChem CID 11990935) has the molecular formula C4H8 and a molecular weight of 60.08 g/mol. Its IUPAC name is 2-(113C)methyl(1,2,3-13C3)prop-1-ene.

Molecular Properties

Compound Name2-(113C)methyl(1,2,3-13C3)prop-1-ene
PubChem CID11990935
Molecular FormulaC4H8
Molecular Weight60.08 g/mol
Exact Mass60.08
IUPAC Name2-(113C)methyl(1,2,3-13C3)prop-1-ene
SMILES[13CH2]=[13C]([13CH3])[13CH3]
InChIInChI=1S/C4H8/c1-4(2)3/h1H2,2-3H3/i1+1,2+1,3+1,4+1
InChIKeyVQTUBCCKSQIDNK-JCDJMFQYSA-N
XLogP1.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms4
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50060.08
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(113C)methyl(1,2,3-13C3)prop-1-ene?
The IUPAC name of 2-(113C)methyl(1,2,3-13C3)prop-1-ene (CID 11990935) is 2-(113C)methyl(1,2,3-13C3)prop-1-ene.
What is the SMILES notation for 2-(113C)methyl(1,2,3-13C3)prop-1-ene?
The canonical SMILES for 2-(113C)methyl(1,2,3-13C3)prop-1-ene is [13CH2]=[13C]([13CH3])[13CH3].
What is the InChIKey of 2-(113C)methyl(1,2,3-13C3)prop-1-ene?
The InChIKey is VQTUBCCKSQIDNK-JCDJMFQYSA-N. The full InChI is InChI=1S/C4H8/c1-4(2)3/h1H2,2-3H3/i1+1,2+1,3+1,4+1.
What are the key properties of 2-(113C)methyl(1,2,3-13C3)prop-1-ene?
2-(113C)methyl(1,2,3-13C3)prop-1-ene has a molecular weight of 60.08 g/mol, XLogP of 1.58, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(113C)methyl(1,2,3-13C3)prop-1-ene is sourced from PubChem (CID 11990935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).