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

C13H24Cl2 — CID 175479937

IUPAC2,3-ditert-butylcyclopenta-1,3-diene;dihydrochloride
SMILESCC(C)(C)C1=CCC=C1C(C)(C)C.Cl.Cl
InChIInChI=1S/C13H22.2ClH/c1-12(2,3)10-8-7-9-11(10)13(4,5)6;;/h8-9H,7H2,1-6H3;2*1H
InChIKeyYWFPJNXQDNANBD-UHFFFAOYSA-N
MW251.24 g/mol
LogP5.18
Rot. Bonds

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

2,3-ditert-butylcyclopenta-1,3-diene;dihydrochloride (PubChem CID 175479937) has the molecular formula C13H24Cl2 and a molecular weight of 251.24 g/mol. Its IUPAC name is 2,3-ditert-butylcyclopenta-1,3-diene;dihydrochloride.

Molecular Properties

Compound Name2,3-ditert-butylcyclopenta-1,3-diene;dihydrochloride
PubChem CID175479937
Molecular FormulaC13H24Cl2
Molecular Weight251.24 g/mol
Exact Mass250.13
IUPAC Name2,3-ditert-butylcyclopenta-1,3-diene;dihydrochloride
SMILESCC(C)(C)C1=CCC=C1C(C)(C)C.Cl.Cl
InChIInChI=1S/C13H22.2ClH/c1-12(2,3)10-8-7-9-11(10)13(4,5)6;;/h8-9H,7H2,1-6H3;2*1H
InChIKeyYWFPJNXQDNANBD-UHFFFAOYSA-N
XLogP5.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500251.24
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2,3-ditert-butylcyclopenta-1,3-diene;dihydrochloride?
The IUPAC name of 2,3-ditert-butylcyclopenta-1,3-diene;dihydrochloride (CID 175479937) is 2,3-ditert-butylcyclopenta-1,3-diene;dihydrochloride.
What is the SMILES notation for 2,3-ditert-butylcyclopenta-1,3-diene;dihydrochloride?
The canonical SMILES for 2,3-ditert-butylcyclopenta-1,3-diene;dihydrochloride is CC(C)(C)C1=CCC=C1C(C)(C)C.Cl.Cl.
What is the InChIKey of 2,3-ditert-butylcyclopenta-1,3-diene;dihydrochloride?
The InChIKey is YWFPJNXQDNANBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22.2ClH/c1-12(2,3)10-8-7-9-11(10)13(4,5)6;;/h8-9H,7H2,1-6H3;2*1H.
What are the key properties of 2,3-ditert-butylcyclopenta-1,3-diene;dihydrochloride?
2,3-ditert-butylcyclopenta-1,3-diene;dihydrochloride has a molecular weight of 251.24 g/mol, XLogP of 5.18, 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;dihydrochloride is sourced from PubChem (CID 175479937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).