5-tert-butylcyclohexa-1,3-diene

C10H16 — CID 556263

IUPAC5-tert-butylcyclohexa-1,3-diene
SMILESCC(C)(C)C1C=CC=CC1
InChIInChI=1S/C10H16/c1-10(2,3)9-7-5-4-6-8-9/h4-7,9H,8H2,1-3H3
InChIKeyIRKKODBXEDEMMJ-UHFFFAOYSA-N
MW136.24 g/mol
LogP3.16
Rot. Bonds

About 5-tert-butylcyclohexa-1,3-diene

5-tert-butylcyclohexa-1,3-diene (PubChem CID 556263) has the molecular formula C10H16 and a molecular weight of 136.24 g/mol. Its IUPAC name is 5-tert-butylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-tert-butylcyclohexa-1,3-diene
PubChem CID556263
Molecular FormulaC10H16
Molecular Weight136.24 g/mol
Exact Mass136.13
IUPAC Name5-tert-butylcyclohexa-1,3-diene
SMILESCC(C)(C)C1C=CC=CC1
InChIInChI=1S/C10H16/c1-10(2,3)9-7-5-4-6-8-9/h4-7,9H,8H2,1-3H3
InChIKeyIRKKODBXEDEMMJ-UHFFFAOYSA-N
XLogP3.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.24
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butylcyclohexa-1,3-diene?
The IUPAC name of 5-tert-butylcyclohexa-1,3-diene (CID 556263) is 5-tert-butylcyclohexa-1,3-diene.
What is the SMILES notation for 5-tert-butylcyclohexa-1,3-diene?
The canonical SMILES for 5-tert-butylcyclohexa-1,3-diene is CC(C)(C)C1C=CC=CC1.
What is the InChIKey of 5-tert-butylcyclohexa-1,3-diene?
The InChIKey is IRKKODBXEDEMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16/c1-10(2,3)9-7-5-4-6-8-9/h4-7,9H,8H2,1-3H3.
What are the key properties of 5-tert-butylcyclohexa-1,3-diene?
5-tert-butylcyclohexa-1,3-diene has a molecular weight of 136.24 g/mol, XLogP of 3.16, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butylcyclohexa-1,3-diene is sourced from PubChem (CID 556263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).