1,3-diethylcyclobuta-1,3-diene

C8H12 — CID 21364081

IUPAC1,3-diethylcyclobuta-1,3-diene
SMILESCCC1=CC(CC)=C1
InChIInChI=1S/C8H12/c1-3-7-5-8(4-2)6-7/h5-6H,3-4H2,1-2H3
InChIKeyCJBLNICNVXGTTB-UHFFFAOYSA-N
MW108.18 g/mol
LogP2.67
Rot. Bonds2

About 1,3-diethylcyclobuta-1,3-diene

1,3-diethylcyclobuta-1,3-diene (PubChem CID 21364081) has the molecular formula C8H12 and a molecular weight of 108.18 g/mol. Its IUPAC name is 1,3-diethylcyclobuta-1,3-diene.

Molecular Properties

Compound Name1,3-diethylcyclobuta-1,3-diene
PubChem CID21364081
Molecular FormulaC8H12
Molecular Weight108.18 g/mol
Exact Mass108.09
IUPAC Name1,3-diethylcyclobuta-1,3-diene
SMILESCCC1=CC(CC)=C1
InChIInChI=1S/C8H12/c1-3-7-5-8(4-2)6-7/h5-6H,3-4H2,1-2H3
InChIKeyCJBLNICNVXGTTB-UHFFFAOYSA-N
XLogP2.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.18
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethylcyclobuta-1,3-diene?
The IUPAC name of 1,3-diethylcyclobuta-1,3-diene (CID 21364081) is 1,3-diethylcyclobuta-1,3-diene.
What is the SMILES notation for 1,3-diethylcyclobuta-1,3-diene?
The canonical SMILES for 1,3-diethylcyclobuta-1,3-diene is CCC1=CC(CC)=C1.
What is the InChIKey of 1,3-diethylcyclobuta-1,3-diene?
The InChIKey is CJBLNICNVXGTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12/c1-3-7-5-8(4-2)6-7/h5-6H,3-4H2,1-2H3.
What are the key properties of 1,3-diethylcyclobuta-1,3-diene?
1,3-diethylcyclobuta-1,3-diene has a molecular weight of 108.18 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethylcyclobuta-1,3-diene is sourced from PubChem (CID 21364081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).