1,3-ditert-butyl-5-[(E)-4-cyclopenta-2,4-dien-1-ylbut-2-enyl]cyclopenta-1,3-diene

C22H32 — CID 101410468

IUPAC1,3-ditert-butyl-5-[(E)-4-cyclopenta-2,4-dien-1-ylbut-2-enyl]cyclopenta-1,3-diene
SMILESCC(C)(C)C1=CC(C/C=C/CC2C=CC=C2)C(C(C)(C)C)=C1
InChIInChI=1S/C22H32/c1-21(2,3)19-15-18(20(16-19)22(4,5)6)14-10-9-13-17-11-7-8-12-17/h7-12,15-18H,13-14H2,1-6H3/b10-9+
InChIKeyRQZMBRZCBBPWME-MDZDMXLPSA-N
MW296.50 g/mol
LogP6.64
Rot. Bonds4

About 1,3-ditert-butyl-5-[(E)-4-cyclopenta-2,4-dien-1-ylbut-2-enyl]cyclopenta-1,3-diene

1,3-ditert-butyl-5-[(E)-4-cyclopenta-2,4-dien-1-ylbut-2-enyl]cyclopenta-1,3-diene (PubChem CID 101410468) has the molecular formula C22H32 and a molecular weight of 296.50 g/mol. Its IUPAC name is 1,3-ditert-butyl-5-[(E)-4-cyclopenta-2,4-dien-1-ylbut-2-enyl]cyclopenta-1,3-diene.

Molecular Properties

Compound Name1,3-ditert-butyl-5-[(E)-4-cyclopenta-2,4-dien-1-ylbut-2-enyl]cyclopenta-1,3-diene
PubChem CID101410468
Molecular FormulaC22H32
Molecular Weight296.50 g/mol
Exact Mass296.25
IUPAC Name1,3-ditert-butyl-5-[(E)-4-cyclopenta-2,4-dien-1-ylbut-2-enyl]cyclopenta-1,3-diene
SMILESCC(C)(C)C1=CC(C/C=C/CC2C=CC=C2)C(C(C)(C)C)=C1
InChIInChI=1S/C22H32/c1-21(2,3)19-15-18(20(16-19)22(4,5)6)14-10-9-13-17-11-7-8-12-17/h7-12,15-18H,13-14H2,1-6H3/b10-9+
InChIKeyRQZMBRZCBBPWME-MDZDMXLPSA-N
XLogP6.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.50
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,3-ditert-butyl-5-[(E)-4-cyclopenta-2,4-dien-1-ylbut-2-enyl]cyclopenta-1,3-diene with MolForge

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Related Compounds

1,3,5-tritert-butyl-7-(2,4,6-tritert-butylcyclohepta-2,4,6-trien-1-yl)cyclohepta-1,3,5-triene
CID 15250287
5-(2,2-dimethylpropyl)cyclopenta-1,3-diene
CID 15913732
5-(3,3-dimethylbutyl)cyclopenta-1,3-diene
CID 140816733
magnesium;2-cyclopenta-2,4-dien-1-ylacetaldehyde;hydride
CID 174635208
(6S)-3-tert-butyl-5-(3-tert-butyl-5,6-dimethylcyclohexa-2,4-dien-1-yl)-1,6-dimethylcyclohexa-1,3-diene
CID 91444063
6-(benzotriazol-2-yl)-2,4-ditert-butylcyclohexa-2,4-dien-1-ol
CID 148909285
9-[(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-bis(4-tert-butylphenyl)methyl]-9H-fluorene
CID 91496250
6-tert-butyl-4aH-cyclopenta[c]pyridine
CID 121402448
[1-(3-tert-butylcyclopenta-2,4-dien-1-yl)-1-phenylethyl]benzene
CID 141345894
2-(cyclopenta-2,4-dien-1-ylmethyl)-2-methylpropane-1,3-diol
CID 102596991
4-tert-butyl-2-(difluoromethyl)-2H-pyrrole
CID 169294432
bis(4-tert-butyl-2-methylcyclopenta-2,4-dien-1-yl)-dichlorosilane
CID 139699590

Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-5-[(E)-4-cyclopenta-2,4-dien-1-ylbut-2-enyl]cyclopenta-1,3-diene?
The IUPAC name of 1,3-ditert-butyl-5-[(E)-4-cyclopenta-2,4-dien-1-ylbut-2-enyl]cyclopenta-1,3-diene (CID 101410468) is 1,3-ditert-butyl-5-[(E)-4-cyclopenta-2,4-dien-1-ylbut-2-enyl]cyclopenta-1,3-diene.
What is the SMILES notation for 1,3-ditert-butyl-5-[(E)-4-cyclopenta-2,4-dien-1-ylbut-2-enyl]cyclopenta-1,3-diene?
The canonical SMILES for 1,3-ditert-butyl-5-[(E)-4-cyclopenta-2,4-dien-1-ylbut-2-enyl]cyclopenta-1,3-diene is CC(C)(C)C1=CC(C/C=C/CC2C=CC=C2)C(C(C)(C)C)=C1.
What is the InChIKey of 1,3-ditert-butyl-5-[(E)-4-cyclopenta-2,4-dien-1-ylbut-2-enyl]cyclopenta-1,3-diene?
The InChIKey is RQZMBRZCBBPWME-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H32/c1-21(2,3)19-15-18(20(16-19)22(4,5)6)14-10-9-13-17-11-7-8-12-17/h7-12,15-18H,13-14H2,1-6H3/b10-9+.
What are the key properties of 1,3-ditert-butyl-5-[(E)-4-cyclopenta-2,4-dien-1-ylbut-2-enyl]cyclopenta-1,3-diene?
1,3-ditert-butyl-5-[(E)-4-cyclopenta-2,4-dien-1-ylbut-2-enyl]cyclopenta-1,3-diene has a molecular weight of 296.50 g/mol, XLogP of 6.64, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-5-[(E)-4-cyclopenta-2,4-dien-1-ylbut-2-enyl]cyclopenta-1,3-diene is sourced from PubChem (CID 101410468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).