2,3-ditert-butylcyclopenta-1,3-diene

C13H22 — CID 15265066

IUPAC2,3-ditert-butylcyclopenta-1,3-diene
SMILESCC(C)(C)C1=CCC=C1C(C)(C)C
InChIInChI=1S/C13H22/c1-12(2,3)10-8-7-9-11(10)13(4,5)6/h8-9H,7H2,1-6H3
InChIKeyDKTWMQIFYJMMSF-UHFFFAOYSA-N
MW178.32 g/mol
LogP4.34
Rot. Bonds

About 2,3-ditert-butylcyclopenta-1,3-diene

2,3-ditert-butylcyclopenta-1,3-diene (PubChem CID 15265066) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is 2,3-ditert-butylcyclopenta-1,3-diene.

Molecular Properties

Compound Name2,3-ditert-butylcyclopenta-1,3-diene
PubChem CID15265066
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Name2,3-ditert-butylcyclopenta-1,3-diene
SMILESCC(C)(C)C1=CCC=C1C(C)(C)C
InChIInChI=1S/C13H22/c1-12(2,3)10-8-7-9-11(10)13(4,5)6/h8-9H,7H2,1-6H3
InChIKeyDKTWMQIFYJMMSF-UHFFFAOYSA-N
XLogP4.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 2,3-ditert-butylcyclopenta-1,3-diene 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

(1E,6E)-gamma-humulene
CID 6365330
1,3,5,5-Tetramethyl-1,3-cyclohexadiene
CID 78453
Cyclohexene, 1,5,5-trimethyl-6-methylene-
CID 578237
(1Z,6E)-gamma-humulene
CID 14038477
1-Ethyl-5,5-dimethylcyclopenta-1,3-diene
CID 572141
Pentamethylcyclopentadiene
CID 142539
1,3,5-Tris(1,1-dimethylethyl)-1,3-cyclopentadiene
CID 11075368
gamma-Humulene
CID 3015263
Cyclohexene, 3,3-dimethyl-6-methylene-
CID 572074
(1E,6Z)-gamma-humulene
CID 24798696
(Z,Z,Z)-1,5,9,9-Tetramethyl-1,4,7-cycloundecatriene
CID 5368784
Tert-butylcyclopentadiene
CID 633714

Frequently Asked Questions

What is the IUPAC name of 2,3-ditert-butylcyclopenta-1,3-diene?
The IUPAC name of 2,3-ditert-butylcyclopenta-1,3-diene (CID 15265066) is 2,3-ditert-butylcyclopenta-1,3-diene.
What is the SMILES notation for 2,3-ditert-butylcyclopenta-1,3-diene?
The canonical SMILES for 2,3-ditert-butylcyclopenta-1,3-diene is CC(C)(C)C1=CCC=C1C(C)(C)C.
What is the InChIKey of 2,3-ditert-butylcyclopenta-1,3-diene?
The InChIKey is DKTWMQIFYJMMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22/c1-12(2,3)10-8-7-9-11(10)13(4,5)6/h8-9H,7H2,1-6H3.
What are the key properties of 2,3-ditert-butylcyclopenta-1,3-diene?
2,3-ditert-butylcyclopenta-1,3-diene has a molecular weight of 178.32 g/mol, XLogP of 4.34, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-ditert-butylcyclopenta-1,3-diene is sourced from PubChem (CID 15265066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).