3,3-dimethyl-1-pent-4-en-1-ynylcyclohexene

C13H18 — CID 20569415

IUPAC3,3-dimethyl-1-pent-4-en-1-ynylcyclohexene
SMILESC=CCC#CC1=CC(C)(C)CCC1
InChIInChI=1S/C13H18/c1-4-5-6-8-12-9-7-10-13(2,3)11-12/h4,11H,1,5,7,9-10H2,2-3H3
InChIKeyILQBLKIVTZOWPZ-UHFFFAOYSA-N
MW174.29 g/mol
LogP3.70
Rot. Bonds1

About 3,3-dimethyl-1-pent-4-en-1-ynylcyclohexene

3,3-dimethyl-1-pent-4-en-1-ynylcyclohexene (PubChem CID 20569415) has the molecular formula C13H18 and a molecular weight of 174.29 g/mol. Its IUPAC name is 3,3-dimethyl-1-pent-4-en-1-ynylcyclohexene.

Molecular Properties

Compound Name3,3-dimethyl-1-pent-4-en-1-ynylcyclohexene
PubChem CID20569415
Molecular FormulaC13H18
Molecular Weight174.29 g/mol
Exact Mass174.14
IUPAC Name3,3-dimethyl-1-pent-4-en-1-ynylcyclohexene
SMILESC=CCC#CC1=CC(C)(C)CCC1
InChIInChI=1S/C13H18/c1-4-5-6-8-12-9-7-10-13(2,3)11-12/h4,11H,1,5,7,9-10H2,2-3H3
InChIKeyILQBLKIVTZOWPZ-UHFFFAOYSA-N
XLogP3.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.29
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-pent-4-en-1-ynylcyclohexene?
The IUPAC name of 3,3-dimethyl-1-pent-4-en-1-ynylcyclohexene (CID 20569415) is 3,3-dimethyl-1-pent-4-en-1-ynylcyclohexene.
What is the SMILES notation for 3,3-dimethyl-1-pent-4-en-1-ynylcyclohexene?
The canonical SMILES for 3,3-dimethyl-1-pent-4-en-1-ynylcyclohexene is C=CCC#CC1=CC(C)(C)CCC1.
What is the InChIKey of 3,3-dimethyl-1-pent-4-en-1-ynylcyclohexene?
The InChIKey is ILQBLKIVTZOWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18/c1-4-5-6-8-12-9-7-10-13(2,3)11-12/h4,11H,1,5,7,9-10H2,2-3H3.
What are the key properties of 3,3-dimethyl-1-pent-4-en-1-ynylcyclohexene?
3,3-dimethyl-1-pent-4-en-1-ynylcyclohexene has a molecular weight of 174.29 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-pent-4-en-1-ynylcyclohexene is sourced from PubChem (CID 20569415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).