1-butyl-1-methyl-2-prop-1-enylcyclobutane

C12H22 — CID 123374075

IUPAC1-butyl-1-methyl-2-prop-1-enylcyclobutane
SMILESCC=CC1CCC1(C)CCCC
InChIInChI=1S/C12H22/c1-4-6-9-12(3)10-8-11(12)7-5-2/h5,7,11H,4,6,8-10H2,1-3H3
InChIKeyNDYOHKRYTCKSRA-UHFFFAOYSA-N
MW166.31 g/mol
LogP4.17
Rot. Bonds4

About 1-butyl-1-methyl-2-prop-1-enylcyclobutane

1-butyl-1-methyl-2-prop-1-enylcyclobutane (PubChem CID 123374075) has the molecular formula C12H22 and a molecular weight of 166.31 g/mol. Its IUPAC name is 1-butyl-1-methyl-2-prop-1-enylcyclobutane.

Molecular Properties

Compound Name1-butyl-1-methyl-2-prop-1-enylcyclobutane
PubChem CID123374075
Molecular FormulaC12H22
Molecular Weight166.31 g/mol
Exact Mass166.17
IUPAC Name1-butyl-1-methyl-2-prop-1-enylcyclobutane
SMILESCC=CC1CCC1(C)CCCC
InChIInChI=1S/C12H22/c1-4-6-9-12(3)10-8-11(12)7-5-2/h5,7,11H,4,6,8-10H2,1-3H3
InChIKeyNDYOHKRYTCKSRA-UHFFFAOYSA-N
XLogP4.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.31
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-butyl-1-methyl-2-prop-1-enylcyclobutane?
The IUPAC name of 1-butyl-1-methyl-2-prop-1-enylcyclobutane (CID 123374075) is 1-butyl-1-methyl-2-prop-1-enylcyclobutane.
What is the SMILES notation for 1-butyl-1-methyl-2-prop-1-enylcyclobutane?
The canonical SMILES for 1-butyl-1-methyl-2-prop-1-enylcyclobutane is CC=CC1CCC1(C)CCCC.
What is the InChIKey of 1-butyl-1-methyl-2-prop-1-enylcyclobutane?
The InChIKey is NDYOHKRYTCKSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22/c1-4-6-9-12(3)10-8-11(12)7-5-2/h5,7,11H,4,6,8-10H2,1-3H3.
What are the key properties of 1-butyl-1-methyl-2-prop-1-enylcyclobutane?
1-butyl-1-methyl-2-prop-1-enylcyclobutane has a molecular weight of 166.31 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-butyl-1-methyl-2-prop-1-enylcyclobutane is sourced from PubChem (CID 123374075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).