2-tert-butyl-5-[2-(3-tert-butyl-4-methylcyclopenta-2,4-dien-1-yl)propan-2-yl]-3-methylcyclopenta-1,3-diene

C23H36 — CID 139701003

IUPAC2-tert-butyl-5-[2-(3-tert-butyl-4-methylcyclopenta-2,4-dien-1-yl)propan-2-yl]-3-methylcyclopenta-1,3-diene
SMILESCC1=CC(C(C)(C)C2C=C(C)C(C(C)(C)C)=C2)C=C1C(C)(C)C
InChIInChI=1S/C23H36/c1-15-11-17(13-19(15)21(3,4)5)23(9,10)18-12-16(2)20(14-18)22(6,7)8/h11-14,17-18H,1-10H3
InChIKeyZOJGUASLLCSMLC-UHFFFAOYSA-N
MW312.54 g/mol
LogP7.11
Rot. Bonds2

About 2-tert-butyl-5-[2-(3-tert-butyl-4-methylcyclopenta-2,4-dien-1-yl)propan-2-yl]-3-methylcyclopenta-1,3-diene

2-tert-butyl-5-[2-(3-tert-butyl-4-methylcyclopenta-2,4-dien-1-yl)propan-2-yl]-3-methylcyclopenta-1,3-diene (PubChem CID 139701003) has the molecular formula C23H36 and a molecular weight of 312.54 g/mol. Its IUPAC name is 2-tert-butyl-5-[2-(3-tert-butyl-4-methylcyclopenta-2,4-dien-1-yl)propan-2-yl]-3-methylcyclopenta-1,3-diene.

Molecular Properties

Compound Name2-tert-butyl-5-[2-(3-tert-butyl-4-methylcyclopenta-2,4-dien-1-yl)propan-2-yl]-3-methylcyclopenta-1,3-diene
PubChem CID139701003
Molecular FormulaC23H36
Molecular Weight312.54 g/mol
Exact Mass312.28
IUPAC Name2-tert-butyl-5-[2-(3-tert-butyl-4-methylcyclopenta-2,4-dien-1-yl)propan-2-yl]-3-methylcyclopenta-1,3-diene
SMILESCC1=CC(C(C)(C)C2C=C(C)C(C(C)(C)C)=C2)C=C1C(C)(C)C
InChIInChI=1S/C23H36/c1-15-11-17(13-19(15)21(3,4)5)23(9,10)18-12-16(2)20(14-18)22(6,7)8/h11-14,17-18H,1-10H3
InChIKeyZOJGUASLLCSMLC-UHFFFAOYSA-N
XLogP7.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.54
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene
CID 18463881
2,4-ditert-butyl-6-(3,5-ditert-butyl-6-oxocyclohexa-1,4-dien-1-yl)cyclohexa-2,5-dien-1-one
CID 168842362
potassium;4,7,13,16,21,24-hexaoxa-1,10-diazoniabicyclo[8.8.8]hexacosane;2,3,5-tritert-butylcyclopenta-1,3-diene
CID 154723638
4-tert-butyl-3-fluorocyclohexa-2,4-dien-1-amine
CID 121321104
[(3,4-dimethylcyclopenta-2,4-dien-1-yl)-diphenylmethyl]benzene
CID 141345973
4-tert-butyl-2-methyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-3-ol
CID 154249922
2-tert-butyl-5,7-dimethyl-3-(2-methylbutan-2-yl)cyclohepta-1,3,5-triene
CID 143640455
1,3-ditert-butyl-5-methylcyclohexa-1,4-diene
CID 91230432
(1R,6R)-1,4-ditert-butyl-7,7-dichlorobicyclo[4.1.0]hept-4-ene-2,3-dione
CID 98130752
2,3-ditert-butylcyclopenta-1,3-diene;dihydrochloride
CID 175479937
bis(3-butyl-5-tert-butylcyclopenta-1,4-dien-1-yl)-dimethylsilane
CID 18778904
bis(4-tert-butyl-2-methylcyclopenta-2,4-dien-1-yl)-dichlorosilane
CID 139699590

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[2-(3-tert-butyl-4-methylcyclopenta-2,4-dien-1-yl)propan-2-yl]-3-methylcyclopenta-1,3-diene?
The IUPAC name of 2-tert-butyl-5-[2-(3-tert-butyl-4-methylcyclopenta-2,4-dien-1-yl)propan-2-yl]-3-methylcyclopenta-1,3-diene (CID 139701003) is 2-tert-butyl-5-[2-(3-tert-butyl-4-methylcyclopenta-2,4-dien-1-yl)propan-2-yl]-3-methylcyclopenta-1,3-diene.
What is the SMILES notation for 2-tert-butyl-5-[2-(3-tert-butyl-4-methylcyclopenta-2,4-dien-1-yl)propan-2-yl]-3-methylcyclopenta-1,3-diene?
The canonical SMILES for 2-tert-butyl-5-[2-(3-tert-butyl-4-methylcyclopenta-2,4-dien-1-yl)propan-2-yl]-3-methylcyclopenta-1,3-diene is CC1=CC(C(C)(C)C2C=C(C)C(C(C)(C)C)=C2)C=C1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-5-[2-(3-tert-butyl-4-methylcyclopenta-2,4-dien-1-yl)propan-2-yl]-3-methylcyclopenta-1,3-diene?
The InChIKey is ZOJGUASLLCSMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36/c1-15-11-17(13-19(15)21(3,4)5)23(9,10)18-12-16(2)20(14-18)22(6,7)8/h11-14,17-18H,1-10H3.
What are the key properties of 2-tert-butyl-5-[2-(3-tert-butyl-4-methylcyclopenta-2,4-dien-1-yl)propan-2-yl]-3-methylcyclopenta-1,3-diene?
2-tert-butyl-5-[2-(3-tert-butyl-4-methylcyclopenta-2,4-dien-1-yl)propan-2-yl]-3-methylcyclopenta-1,3-diene has a molecular weight of 312.54 g/mol, XLogP of 7.11, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[2-(3-tert-butyl-4-methylcyclopenta-2,4-dien-1-yl)propan-2-yl]-3-methylcyclopenta-1,3-diene is sourced from PubChem (CID 139701003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).