2-butan-2-yl-1-(chloromethylidene)-4-cyclobutylidenecycloheptane

C16H25Cl — CID 123493094

IUPAC2-butan-2-yl-1-(chloromethylidene)-4-cyclobutylidenecycloheptane
SMILESCCC(C)C1CC(=C2CCC2)CCCC1=CCl
InChIInChI=1S/C16H25Cl/c1-3-12(2)16-10-14(13-6-4-7-13)8-5-9-15(16)11-17/h11-12,16H,3-10H2,1-2H3
InChIKeyFQZFJBFFJOAIIC-UHFFFAOYSA-N
MW252.83 g/mol
LogP5.83
Rot. Bonds2

About 2-butan-2-yl-1-(chloromethylidene)-4-cyclobutylidenecycloheptane

2-butan-2-yl-1-(chloromethylidene)-4-cyclobutylidenecycloheptane (PubChem CID 123493094) has the molecular formula C16H25Cl and a molecular weight of 252.83 g/mol. Its IUPAC name is 2-butan-2-yl-1-(chloromethylidene)-4-cyclobutylidenecycloheptane.

Molecular Properties

Compound Name2-butan-2-yl-1-(chloromethylidene)-4-cyclobutylidenecycloheptane
PubChem CID123493094
Molecular FormulaC16H25Cl
Molecular Weight252.83 g/mol
Exact Mass252.16
IUPAC Name2-butan-2-yl-1-(chloromethylidene)-4-cyclobutylidenecycloheptane
SMILESCCC(C)C1CC(=C2CCC2)CCCC1=CCl
InChIInChI=1S/C16H25Cl/c1-3-12(2)16-10-14(13-6-4-7-13)8-5-9-15(16)11-17/h11-12,16H,3-10H2,1-2H3
InChIKeyFQZFJBFFJOAIIC-UHFFFAOYSA-N
XLogP5.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.83
LogP ≤ 55.83
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-butan-2-yl-1-(chloromethylidene)-4-cyclobutylidenecycloheptane?
The IUPAC name of 2-butan-2-yl-1-(chloromethylidene)-4-cyclobutylidenecycloheptane (CID 123493094) is 2-butan-2-yl-1-(chloromethylidene)-4-cyclobutylidenecycloheptane.
What is the SMILES notation for 2-butan-2-yl-1-(chloromethylidene)-4-cyclobutylidenecycloheptane?
The canonical SMILES for 2-butan-2-yl-1-(chloromethylidene)-4-cyclobutylidenecycloheptane is CCC(C)C1CC(=C2CCC2)CCCC1=CCl.
What is the InChIKey of 2-butan-2-yl-1-(chloromethylidene)-4-cyclobutylidenecycloheptane?
The InChIKey is FQZFJBFFJOAIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25Cl/c1-3-12(2)16-10-14(13-6-4-7-13)8-5-9-15(16)11-17/h11-12,16H,3-10H2,1-2H3.
What are the key properties of 2-butan-2-yl-1-(chloromethylidene)-4-cyclobutylidenecycloheptane?
2-butan-2-yl-1-(chloromethylidene)-4-cyclobutylidenecycloheptane has a molecular weight of 252.83 g/mol, XLogP of 5.83, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-1-(chloromethylidene)-4-cyclobutylidenecycloheptane is sourced from PubChem (CID 123493094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).