3-but-1-en-3-ynyl-7,7-dimethylcyclohepta-1,3,5-triene

C13H14 — CID 123389777

IUPAC3-but-1-en-3-ynyl-7,7-dimethylcyclohepta-1,3,5-triene
SMILESC#CC=CC1=CC=CC(C)(C)C=C1
InChIInChI=1S/C13H14/c1-4-5-7-12-8-6-10-13(2,3)11-9-12/h1,5-11H,2-3H3
InChIKeyYANCIGJGYIFSPE-UHFFFAOYSA-N
MW170.25 g/mol
LogP3.25
Rot. Bonds1

About 3-but-1-en-3-ynyl-7,7-dimethylcyclohepta-1,3,5-triene

3-but-1-en-3-ynyl-7,7-dimethylcyclohepta-1,3,5-triene (PubChem CID 123389777) has the molecular formula C13H14 and a molecular weight of 170.25 g/mol. Its IUPAC name is 3-but-1-en-3-ynyl-7,7-dimethylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name3-but-1-en-3-ynyl-7,7-dimethylcyclohepta-1,3,5-triene
PubChem CID123389777
Molecular FormulaC13H14
Molecular Weight170.25 g/mol
Exact Mass170.11
IUPAC Name3-but-1-en-3-ynyl-7,7-dimethylcyclohepta-1,3,5-triene
SMILESC#CC=CC1=CC=CC(C)(C)C=C1
InChIInChI=1S/C13H14/c1-4-5-7-12-8-6-10-13(2,3)11-9-12/h1,5-11H,2-3H3
InChIKeyYANCIGJGYIFSPE-UHFFFAOYSA-N
XLogP3.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-but-1-en-3-ynyl-7,7-dimethylcyclohepta-1,3,5-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-heptan-4-ylmethanimine
CID 123655848
7,7-dimethyl-3-methylsulfanylcyclohepta-1,3,5-triene
CID 178082899
1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)ethenamine
CID 170198624
1,4-bis(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)naphthalene
CID 144703387
5,5-dimethylcyclopenta-1,3-diene;ethane
CID 91022603
5,5-dimethylcyclopenta-1,3-diene;ethane
CID 90745193
7-methyl-7-(2-methylpropyl)-3-[(E)-2-phenylethenyl]cyclohepta-1,3,5-triene
CID 145127334
3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1λ3-iodacyclohexa-1,3,5-triene
CID 163543681
4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1,4-thiazinane 1,1-dioxide
CID 163952146
3-(2-cyclohexa-1,5-dien-1-ylpropan-2-yl)-7,7-dimethylcyclohepta-1,3,5-triene
CID 142915490
(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)methanesulfinic acid
CID 123541788
3-cyclohexa-1,5-dien-1-yl-7,7-dimethylcyclohepta-1,3,5-triene
CID 145419102

Frequently Asked Questions

What is the IUPAC name of 3-but-1-en-3-ynyl-7,7-dimethylcyclohepta-1,3,5-triene?
The IUPAC name of 3-but-1-en-3-ynyl-7,7-dimethylcyclohepta-1,3,5-triene (CID 123389777) is 3-but-1-en-3-ynyl-7,7-dimethylcyclohepta-1,3,5-triene.
What is the SMILES notation for 3-but-1-en-3-ynyl-7,7-dimethylcyclohepta-1,3,5-triene?
The canonical SMILES for 3-but-1-en-3-ynyl-7,7-dimethylcyclohepta-1,3,5-triene is C#CC=CC1=CC=CC(C)(C)C=C1.
What is the InChIKey of 3-but-1-en-3-ynyl-7,7-dimethylcyclohepta-1,3,5-triene?
The InChIKey is YANCIGJGYIFSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14/c1-4-5-7-12-8-6-10-13(2,3)11-9-12/h1,5-11H,2-3H3.
What are the key properties of 3-but-1-en-3-ynyl-7,7-dimethylcyclohepta-1,3,5-triene?
3-but-1-en-3-ynyl-7,7-dimethylcyclohepta-1,3,5-triene has a molecular weight of 170.25 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-1-en-3-ynyl-7,7-dimethylcyclohepta-1,3,5-triene is sourced from PubChem (CID 123389777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).