5-butan-2-yl-1,2,3-trimethylcyclohexene

C13H24 — CID 58856701

IUPAC5-butan-2-yl-1,2,3-trimethylcyclohexene
SMILESCCC(C)C1CC(C)=C(C)C(C)C1
InChIInChI=1S/C13H24/c1-6-9(2)13-7-10(3)12(5)11(4)8-13/h9-10,13H,6-8H2,1-5H3
InChIKeyFVMRPIIAFCEDPA-UHFFFAOYSA-N
MW180.34 g/mol
LogP4.41
Rot. Bonds2

About 5-butan-2-yl-1,2,3-trimethylcyclohexene

5-butan-2-yl-1,2,3-trimethylcyclohexene (PubChem CID 58856701) has the molecular formula C13H24 and a molecular weight of 180.34 g/mol. Its IUPAC name is 5-butan-2-yl-1,2,3-trimethylcyclohexene.

Molecular Properties

Compound Name5-butan-2-yl-1,2,3-trimethylcyclohexene
PubChem CID58856701
Molecular FormulaC13H24
Molecular Weight180.34 g/mol
Exact Mass180.19
IUPAC Name5-butan-2-yl-1,2,3-trimethylcyclohexene
SMILESCCC(C)C1CC(C)=C(C)C(C)C1
InChIInChI=1S/C13H24/c1-6-9(2)13-7-10(3)12(5)11(4)8-13/h9-10,13H,6-8H2,1-5H3
InChIKeyFVMRPIIAFCEDPA-UHFFFAOYSA-N
XLogP4.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.34
LogP ≤ 54.41
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 5-butan-2-yl-1,2,3-trimethylcyclohexene?
The IUPAC name of 5-butan-2-yl-1,2,3-trimethylcyclohexene (CID 58856701) is 5-butan-2-yl-1,2,3-trimethylcyclohexene.
What is the SMILES notation for 5-butan-2-yl-1,2,3-trimethylcyclohexene?
The canonical SMILES for 5-butan-2-yl-1,2,3-trimethylcyclohexene is CCC(C)C1CC(C)=C(C)C(C)C1.
What is the InChIKey of 5-butan-2-yl-1,2,3-trimethylcyclohexene?
The InChIKey is FVMRPIIAFCEDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24/c1-6-9(2)13-7-10(3)12(5)11(4)8-13/h9-10,13H,6-8H2,1-5H3.
What are the key properties of 5-butan-2-yl-1,2,3-trimethylcyclohexene?
5-butan-2-yl-1,2,3-trimethylcyclohexene has a molecular weight of 180.34 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-1,2,3-trimethylcyclohexene is sourced from PubChem (CID 58856701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).