1,2,2,6-tetramethyl-5-propylidenebicyclo[2.2.0]hexane

C13H22 — CID 123855076

IUPAC1,2,2,6-tetramethyl-5-propylidenebicyclo[2.2.0]hexane
SMILESCCC=C1C(C)C2(C)C1CC2(C)C
InChIInChI=1S/C13H22/c1-6-7-10-9(2)13(5)11(10)8-12(13,3)4/h7,9,11H,6,8H2,1-5H3
InChIKeyPPKQQUQVMKIHEA-UHFFFAOYSA-N
MW178.32 g/mol
LogP4.02
Rot. Bonds1

About 1,2,2,6-tetramethyl-5-propylidenebicyclo[2.2.0]hexane

1,2,2,6-tetramethyl-5-propylidenebicyclo[2.2.0]hexane (PubChem CID 123855076) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is 1,2,2,6-tetramethyl-5-propylidenebicyclo[2.2.0]hexane.

Molecular Properties

Compound Name1,2,2,6-tetramethyl-5-propylidenebicyclo[2.2.0]hexane
PubChem CID123855076
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Name1,2,2,6-tetramethyl-5-propylidenebicyclo[2.2.0]hexane
SMILESCCC=C1C(C)C2(C)C1CC2(C)C
InChIInChI=1S/C13H22/c1-6-7-10-9(2)13(5)11(10)8-12(13,3)4/h7,9,11H,6,8H2,1-5H3
InChIKeyPPKQQUQVMKIHEA-UHFFFAOYSA-N
XLogP4.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 54.02
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 1,2,2,6-tetramethyl-5-propylidenebicyclo[2.2.0]hexane?
The IUPAC name of 1,2,2,6-tetramethyl-5-propylidenebicyclo[2.2.0]hexane (CID 123855076) is 1,2,2,6-tetramethyl-5-propylidenebicyclo[2.2.0]hexane.
What is the SMILES notation for 1,2,2,6-tetramethyl-5-propylidenebicyclo[2.2.0]hexane?
The canonical SMILES for 1,2,2,6-tetramethyl-5-propylidenebicyclo[2.2.0]hexane is CCC=C1C(C)C2(C)C1CC2(C)C.
What is the InChIKey of 1,2,2,6-tetramethyl-5-propylidenebicyclo[2.2.0]hexane?
The InChIKey is PPKQQUQVMKIHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22/c1-6-7-10-9(2)13(5)11(10)8-12(13,3)4/h7,9,11H,6,8H2,1-5H3.
What are the key properties of 1,2,2,6-tetramethyl-5-propylidenebicyclo[2.2.0]hexane?
1,2,2,6-tetramethyl-5-propylidenebicyclo[2.2.0]hexane has a molecular weight of 178.32 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,6-tetramethyl-5-propylidenebicyclo[2.2.0]hexane is sourced from PubChem (CID 123855076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).