1-(3-methylbut-1-en-2-yl)-3-propan-2-ylcyclobutane

C12H22 — CID 91035577

IUPAC1-(3-methylbut-1-en-2-yl)-3-propan-2-ylcyclobutane
SMILESC=C(C(C)C)C1CC(C(C)C)C1
InChIInChI=1S/C12H22/c1-8(2)10(5)12-6-11(7-12)9(3)4/h8-9,11-12H,5-7H2,1-4H3
InChIKeyQDGXFCMHCYYQNI-UHFFFAOYSA-N
MW166.31 g/mol
LogP3.88
Rot. Bonds3

About 1-(3-methylbut-1-en-2-yl)-3-propan-2-ylcyclobutane

1-(3-methylbut-1-en-2-yl)-3-propan-2-ylcyclobutane (PubChem CID 91035577) has the molecular formula C12H22 and a molecular weight of 166.31 g/mol. Its IUPAC name is 1-(3-methylbut-1-en-2-yl)-3-propan-2-ylcyclobutane.

Molecular Properties

Compound Name1-(3-methylbut-1-en-2-yl)-3-propan-2-ylcyclobutane
PubChem CID91035577
Molecular FormulaC12H22
Molecular Weight166.31 g/mol
Exact Mass166.17
IUPAC Name1-(3-methylbut-1-en-2-yl)-3-propan-2-ylcyclobutane
SMILESC=C(C(C)C)C1CC(C(C)C)C1
InChIInChI=1S/C12H22/c1-8(2)10(5)12-6-11(7-12)9(3)4/h8-9,11-12H,5-7H2,1-4H3
InChIKeyQDGXFCMHCYYQNI-UHFFFAOYSA-N
XLogP3.88
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 ≤ 53.88
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-(3-methylbut-1-en-2-yl)-3-propan-2-ylcyclobutane?
The IUPAC name of 1-(3-methylbut-1-en-2-yl)-3-propan-2-ylcyclobutane (CID 91035577) is 1-(3-methylbut-1-en-2-yl)-3-propan-2-ylcyclobutane.
What is the SMILES notation for 1-(3-methylbut-1-en-2-yl)-3-propan-2-ylcyclobutane?
The canonical SMILES for 1-(3-methylbut-1-en-2-yl)-3-propan-2-ylcyclobutane is C=C(C(C)C)C1CC(C(C)C)C1.
What is the InChIKey of 1-(3-methylbut-1-en-2-yl)-3-propan-2-ylcyclobutane?
The InChIKey is QDGXFCMHCYYQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22/c1-8(2)10(5)12-6-11(7-12)9(3)4/h8-9,11-12H,5-7H2,1-4H3.
What are the key properties of 1-(3-methylbut-1-en-2-yl)-3-propan-2-ylcyclobutane?
1-(3-methylbut-1-en-2-yl)-3-propan-2-ylcyclobutane has a molecular weight of 166.31 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbut-1-en-2-yl)-3-propan-2-ylcyclobutane is sourced from PubChem (CID 91035577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).