4-butanoyl-3,5,5-trimethylcyclohex-2-en-1-one

C13H20O2 — CID 14890905

IUPAC4-butanoyl-3,5,5-trimethylcyclohex-2-en-1-one
SMILESCCCC(=O)C1C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C13H20O2/c1-5-6-11(15)12-9(2)7-10(14)8-13(12,3)4/h7,12H,5-6,8H2,1-4H3
InChIKeyOKIXBAOLIPDMRP-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.92
Rot. Bonds3

About 4-butanoyl-3,5,5-trimethylcyclohex-2-en-1-one

4-butanoyl-3,5,5-trimethylcyclohex-2-en-1-one (PubChem CID 14890905) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 4-butanoyl-3,5,5-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4-butanoyl-3,5,5-trimethylcyclohex-2-en-1-one
PubChem CID14890905
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name4-butanoyl-3,5,5-trimethylcyclohex-2-en-1-one
SMILESCCCC(=O)C1C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C13H20O2/c1-5-6-11(15)12-9(2)7-10(14)8-13(12,3)4/h7,12H,5-6,8H2,1-4H3
InChIKeyOKIXBAOLIPDMRP-UHFFFAOYSA-N
XLogP2.92
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-butanoyl-3,5,5-trimethylcyclohex-2-en-1-one?
The IUPAC name of 4-butanoyl-3,5,5-trimethylcyclohex-2-en-1-one (CID 14890905) is 4-butanoyl-3,5,5-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 4-butanoyl-3,5,5-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 4-butanoyl-3,5,5-trimethylcyclohex-2-en-1-one is CCCC(=O)C1C(C)=CC(=O)CC1(C)C.
What is the InChIKey of 4-butanoyl-3,5,5-trimethylcyclohex-2-en-1-one?
The InChIKey is OKIXBAOLIPDMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-5-6-11(15)12-9(2)7-10(14)8-13(12,3)4/h7,12H,5-6,8H2,1-4H3.
What are the key properties of 4-butanoyl-3,5,5-trimethylcyclohex-2-en-1-one?
4-butanoyl-3,5,5-trimethylcyclohex-2-en-1-one has a molecular weight of 208.30 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butanoyl-3,5,5-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 14890905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).