4,5-ditert-butylcyclohex-2-en-1-one

C14H24O — CID 58849833

IUPAC4,5-ditert-butylcyclohex-2-en-1-one
SMILESCC(C)(C)C1C=CC(=O)CC1C(C)(C)C
InChIInChI=1S/C14H24O/c1-13(2,3)11-8-7-10(15)9-12(11)14(4,5)6/h7-8,11-12H,9H2,1-6H3
InChIKeyBSJJEOOYUDPRGP-UHFFFAOYSA-N
MW208.34 g/mol
LogP3.84
Rot. Bonds

About 4,5-ditert-butylcyclohex-2-en-1-one

4,5-ditert-butylcyclohex-2-en-1-one (PubChem CID 58849833) has the molecular formula C14H24O and a molecular weight of 208.34 g/mol. Its IUPAC name is 4,5-ditert-butylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4,5-ditert-butylcyclohex-2-en-1-one
PubChem CID58849833
Molecular FormulaC14H24O
Molecular Weight208.34 g/mol
Exact Mass208.18
IUPAC Name4,5-ditert-butylcyclohex-2-en-1-one
SMILESCC(C)(C)C1C=CC(=O)CC1C(C)(C)C
InChIInChI=1S/C14H24O/c1-13(2,3)11-8-7-10(15)9-12(11)14(4,5)6/h7-8,11-12H,9H2,1-6H3
InChIKeyBSJJEOOYUDPRGP-UHFFFAOYSA-N
XLogP3.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.34
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,5-ditert-butylcyclohex-2-en-1-one?
The IUPAC name of 4,5-ditert-butylcyclohex-2-en-1-one (CID 58849833) is 4,5-ditert-butylcyclohex-2-en-1-one.
What is the SMILES notation for 4,5-ditert-butylcyclohex-2-en-1-one?
The canonical SMILES for 4,5-ditert-butylcyclohex-2-en-1-one is CC(C)(C)C1C=CC(=O)CC1C(C)(C)C.
What is the InChIKey of 4,5-ditert-butylcyclohex-2-en-1-one?
The InChIKey is BSJJEOOYUDPRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O/c1-13(2,3)11-8-7-10(15)9-12(11)14(4,5)6/h7-8,11-12H,9H2,1-6H3.
What are the key properties of 4,5-ditert-butylcyclohex-2-en-1-one?
4,5-ditert-butylcyclohex-2-en-1-one has a molecular weight of 208.34 g/mol, XLogP of 3.84, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-ditert-butylcyclohex-2-en-1-one is sourced from PubChem (CID 58849833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).