2-methyl(113C)buta-1,3-diene

C5H8 — CID 71309545

IUPAC2-methyl(113C)buta-1,3-diene
SMILESC=CC(C)=[13CH2]
InChIInChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3/i2+1
InChIKeyRRHGJUQNOFWUDK-VQEHIDDOSA-N
MW69.11 g/mol
LogP1.75
Rot. Bonds1

About 2-methyl(113C)buta-1,3-diene

2-methyl(113C)buta-1,3-diene (PubChem CID 71309545) has the molecular formula C5H8 and a molecular weight of 69.11 g/mol. Its IUPAC name is 2-methyl(113C)buta-1,3-diene.

Molecular Properties

Compound Name2-methyl(113C)buta-1,3-diene
PubChem CID71309545
Molecular FormulaC5H8
Molecular Weight69.11 g/mol
Exact Mass69.07
IUPAC Name2-methyl(113C)buta-1,3-diene
SMILESC=CC(C)=[13CH2]
InChIInChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3/i2+1
InChIKeyRRHGJUQNOFWUDK-VQEHIDDOSA-N
XLogP1.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50069.11
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Isoprene
CID 6557
1-Butene
CID 7844
3-Methyl-1-butene
CID 11239
2-Methyl-1-butene
CID 11240
2,3-Dimethyl-1,3-butadiene
CID 10566
2-Methyl-1,4-pentadiene
CID 12987
1,4-Pentadiene, 3-methyl-
CID 66195
3-Methylene-1-pentene
CID 18850
2-Methyl-1,5-hexadiene
CID 19965
(3E)-3-methylpenta-1,3-diene
CID 638069
Hydrochloric acid, comp. with 2-methyl-1,3-butadiene (1:1)
CID 162653
3-Methylpenta-1,3-diene
CID 20682

Frequently Asked Questions

What is the IUPAC name of 2-methyl(113C)buta-1,3-diene?
The IUPAC name of 2-methyl(113C)buta-1,3-diene (CID 71309545) is 2-methyl(113C)buta-1,3-diene.
What is the SMILES notation for 2-methyl(113C)buta-1,3-diene?
The canonical SMILES for 2-methyl(113C)buta-1,3-diene is C=CC(C)=[13CH2].
What is the InChIKey of 2-methyl(113C)buta-1,3-diene?
The InChIKey is RRHGJUQNOFWUDK-VQEHIDDOSA-N. The full InChI is InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3/i2+1.
What are the key properties of 2-methyl(113C)buta-1,3-diene?
2-methyl(113C)buta-1,3-diene has a molecular weight of 69.11 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl(113C)buta-1,3-diene is sourced from PubChem (CID 71309545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).