5,6-ditert-butyl-5-propan-2-ylcyclohexa-1,3-diene

C17H30 — CID 172558729

IUPAC5,6-ditert-butyl-5-propan-2-ylcyclohexa-1,3-diene
SMILESCC(C)C1(C(C)(C)C)C=CC=CC1C(C)(C)C
InChIInChI=1S/C17H30/c1-13(2)17(16(6,7)8)12-10-9-11-14(17)15(3,4)5/h9-14H,1-8H3
InChIKeyFQRDYIPHZOYUSR-UHFFFAOYSA-N
MW234.43 g/mol
LogP5.46
Rot. Bonds1

About 5,6-ditert-butyl-5-propan-2-ylcyclohexa-1,3-diene

5,6-ditert-butyl-5-propan-2-ylcyclohexa-1,3-diene (PubChem CID 172558729) has the molecular formula C17H30 and a molecular weight of 234.43 g/mol. Its IUPAC name is 5,6-ditert-butyl-5-propan-2-ylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5,6-ditert-butyl-5-propan-2-ylcyclohexa-1,3-diene
PubChem CID172558729
Molecular FormulaC17H30
Molecular Weight234.43 g/mol
Exact Mass234.23
IUPAC Name5,6-ditert-butyl-5-propan-2-ylcyclohexa-1,3-diene
SMILESCC(C)C1(C(C)(C)C)C=CC=CC1C(C)(C)C
InChIInChI=1S/C17H30/c1-13(2)17(16(6,7)8)12-10-9-11-14(17)15(3,4)5/h9-14H,1-8H3
InChIKeyFQRDYIPHZOYUSR-UHFFFAOYSA-N
XLogP5.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500234.43
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 5,6-ditert-butyl-5-propan-2-ylcyclohexa-1,3-diene?
The IUPAC name of 5,6-ditert-butyl-5-propan-2-ylcyclohexa-1,3-diene (CID 172558729) is 5,6-ditert-butyl-5-propan-2-ylcyclohexa-1,3-diene.
What is the SMILES notation for 5,6-ditert-butyl-5-propan-2-ylcyclohexa-1,3-diene?
The canonical SMILES for 5,6-ditert-butyl-5-propan-2-ylcyclohexa-1,3-diene is CC(C)C1(C(C)(C)C)C=CC=CC1C(C)(C)C.
What is the InChIKey of 5,6-ditert-butyl-5-propan-2-ylcyclohexa-1,3-diene?
The InChIKey is FQRDYIPHZOYUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30/c1-13(2)17(16(6,7)8)12-10-9-11-14(17)15(3,4)5/h9-14H,1-8H3.
What are the key properties of 5,6-ditert-butyl-5-propan-2-ylcyclohexa-1,3-diene?
5,6-ditert-butyl-5-propan-2-ylcyclohexa-1,3-diene has a molecular weight of 234.43 g/mol, XLogP of 5.46, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-ditert-butyl-5-propan-2-ylcyclohexa-1,3-diene is sourced from PubChem (CID 172558729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).