1-butan-2-yl-2-methyl-1-prop-1-en-2-ylcyclobutane

C12H22 — CID 123162764

IUPAC1-butan-2-yl-2-methyl-1-prop-1-en-2-ylcyclobutane
SMILESC=C(C)C1(C(C)CC)CCC1C
InChIInChI=1S/C12H22/c1-6-10(4)12(9(2)3)8-7-11(12)5/h10-11H,2,6-8H2,1,3-5H3
InChIKeyZQWXCJUAHNTTOI-UHFFFAOYSA-N
MW166.31 g/mol
LogP4.02
Rot. Bonds3

About 1-butan-2-yl-2-methyl-1-prop-1-en-2-ylcyclobutane

1-butan-2-yl-2-methyl-1-prop-1-en-2-ylcyclobutane (PubChem CID 123162764) has the molecular formula C12H22 and a molecular weight of 166.31 g/mol. Its IUPAC name is 1-butan-2-yl-2-methyl-1-prop-1-en-2-ylcyclobutane.

Molecular Properties

Compound Name1-butan-2-yl-2-methyl-1-prop-1-en-2-ylcyclobutane
PubChem CID123162764
Molecular FormulaC12H22
Molecular Weight166.31 g/mol
Exact Mass166.17
IUPAC Name1-butan-2-yl-2-methyl-1-prop-1-en-2-ylcyclobutane
SMILESC=C(C)C1(C(C)CC)CCC1C
InChIInChI=1S/C12H22/c1-6-10(4)12(9(2)3)8-7-11(12)5/h10-11H,2,6-8H2,1,3-5H3
InChIKeyZQWXCJUAHNTTOI-UHFFFAOYSA-N
XLogP4.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.31
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-butan-2-yl-2-methyl-1-prop-1-en-2-ylcyclobutane?
The IUPAC name of 1-butan-2-yl-2-methyl-1-prop-1-en-2-ylcyclobutane (CID 123162764) is 1-butan-2-yl-2-methyl-1-prop-1-en-2-ylcyclobutane.
What is the SMILES notation for 1-butan-2-yl-2-methyl-1-prop-1-en-2-ylcyclobutane?
The canonical SMILES for 1-butan-2-yl-2-methyl-1-prop-1-en-2-ylcyclobutane is C=C(C)C1(C(C)CC)CCC1C.
What is the InChIKey of 1-butan-2-yl-2-methyl-1-prop-1-en-2-ylcyclobutane?
The InChIKey is ZQWXCJUAHNTTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22/c1-6-10(4)12(9(2)3)8-7-11(12)5/h10-11H,2,6-8H2,1,3-5H3.
What are the key properties of 1-butan-2-yl-2-methyl-1-prop-1-en-2-ylcyclobutane?
1-butan-2-yl-2-methyl-1-prop-1-en-2-ylcyclobutane has a molecular weight of 166.31 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-methyl-1-prop-1-en-2-ylcyclobutane is sourced from PubChem (CID 123162764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).