3-tert-butylcyclohept-2-en-1-one

C11H18O — CID 67890868

IUPAC3-tert-butylcyclohept-2-en-1-one
SMILESCC(C)(C)C1=CC(=O)CCCC1
InChIInChI=1S/C11H18O/c1-11(2,3)9-6-4-5-7-10(12)8-9/h8H,4-7H2,1-3H3
InChIKeyXQDANJINOCEZLF-UHFFFAOYSA-N
MW166.26 g/mol
LogP3.10
Rot. Bonds

About 3-tert-butylcyclohept-2-en-1-one

3-tert-butylcyclohept-2-en-1-one (PubChem CID 67890868) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 3-tert-butylcyclohept-2-en-1-one.

Molecular Properties

Compound Name3-tert-butylcyclohept-2-en-1-one
PubChem CID67890868
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name3-tert-butylcyclohept-2-en-1-one
SMILESCC(C)(C)C1=CC(=O)CCCC1
InChIInChI=1S/C11H18O/c1-11(2,3)9-6-4-5-7-10(12)8-9/h8H,4-7H2,1-3H3
InChIKeyXQDANJINOCEZLF-UHFFFAOYSA-N
XLogP3.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butylcyclohept-2-en-1-one?
The IUPAC name of 3-tert-butylcyclohept-2-en-1-one (CID 67890868) is 3-tert-butylcyclohept-2-en-1-one.
What is the SMILES notation for 3-tert-butylcyclohept-2-en-1-one?
The canonical SMILES for 3-tert-butylcyclohept-2-en-1-one is CC(C)(C)C1=CC(=O)CCCC1.
What is the InChIKey of 3-tert-butylcyclohept-2-en-1-one?
The InChIKey is XQDANJINOCEZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-11(2,3)9-6-4-5-7-10(12)8-9/h8H,4-7H2,1-3H3.
What are the key properties of 3-tert-butylcyclohept-2-en-1-one?
3-tert-butylcyclohept-2-en-1-one has a molecular weight of 166.26 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylcyclohept-2-en-1-one is sourced from PubChem (CID 67890868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).