1-ethyl-3-[(3-ethylcyclobutyl)methyl]cyclobutene

C13H22 — CID 143706373

IUPAC1-ethyl-3-[(3-ethylcyclobutyl)methyl]cyclobutene
SMILESCCC1=CC(CC2CC(CC)C2)C1
InChIInChI=1S/C13H22/c1-3-10-5-12(6-10)9-13-7-11(4-2)8-13/h5,11-13H,3-4,6-9H2,1-2H3
InChIKeyPUPUASPQVUDBJW-UHFFFAOYSA-N
MW178.32 g/mol
LogP4.17
Rot. Bonds4

About 1-ethyl-3-[(3-ethylcyclobutyl)methyl]cyclobutene

1-ethyl-3-[(3-ethylcyclobutyl)methyl]cyclobutene (PubChem CID 143706373) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is 1-ethyl-3-[(3-ethylcyclobutyl)methyl]cyclobutene.

Molecular Properties

Compound Name1-ethyl-3-[(3-ethylcyclobutyl)methyl]cyclobutene
PubChem CID143706373
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Name1-ethyl-3-[(3-ethylcyclobutyl)methyl]cyclobutene
SMILESCCC1=CC(CC2CC(CC)C2)C1
InChIInChI=1S/C13H22/c1-3-10-5-12(6-10)9-13-7-11(4-2)8-13/h5,11-13H,3-4,6-9H2,1-2H3
InChIKeyPUPUASPQVUDBJW-UHFFFAOYSA-N
XLogP4.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 54.17
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 1-ethyl-3-[(3-ethylcyclobutyl)methyl]cyclobutene?
The IUPAC name of 1-ethyl-3-[(3-ethylcyclobutyl)methyl]cyclobutene (CID 143706373) is 1-ethyl-3-[(3-ethylcyclobutyl)methyl]cyclobutene.
What is the SMILES notation for 1-ethyl-3-[(3-ethylcyclobutyl)methyl]cyclobutene?
The canonical SMILES for 1-ethyl-3-[(3-ethylcyclobutyl)methyl]cyclobutene is CCC1=CC(CC2CC(CC)C2)C1.
What is the InChIKey of 1-ethyl-3-[(3-ethylcyclobutyl)methyl]cyclobutene?
The InChIKey is PUPUASPQVUDBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22/c1-3-10-5-12(6-10)9-13-7-11(4-2)8-13/h5,11-13H,3-4,6-9H2,1-2H3.
What are the key properties of 1-ethyl-3-[(3-ethylcyclobutyl)methyl]cyclobutene?
1-ethyl-3-[(3-ethylcyclobutyl)methyl]cyclobutene has a molecular weight of 178.32 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(3-ethylcyclobutyl)methyl]cyclobutene is sourced from PubChem (CID 143706373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).