4-hydroxy-3,5,5-trimethyl-4-(3-oxobutyl)cyclohex-2-en-1-one

C13H20O3 — CID 11096242

IUPAC4-hydroxy-3,5,5-trimethyl-4-(3-oxobutyl)cyclohex-2-en-1-one
SMILESCC(=O)CCC1(O)C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h7,16H,5-6,8H2,1-4H3
InChIKeyGOTOJBCLTULSGO-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.03
Rot. Bonds3

About 4-hydroxy-3,5,5-trimethyl-4-(3-oxobutyl)cyclohex-2-en-1-one

4-hydroxy-3,5,5-trimethyl-4-(3-oxobutyl)cyclohex-2-en-1-one (PubChem CID 11096242) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 4-hydroxy-3,5,5-trimethyl-4-(3-oxobutyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-3,5,5-trimethyl-4-(3-oxobutyl)cyclohex-2-en-1-one
PubChem CID11096242
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name4-hydroxy-3,5,5-trimethyl-4-(3-oxobutyl)cyclohex-2-en-1-one
SMILESCC(=O)CCC1(O)C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h7,16H,5-6,8H2,1-4H3
InChIKeyGOTOJBCLTULSGO-UHFFFAOYSA-N
XLogP2.03
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3,5,5-trimethyl-4-(3-oxobutyl)cyclohex-2-en-1-one?
The IUPAC name of 4-hydroxy-3,5,5-trimethyl-4-(3-oxobutyl)cyclohex-2-en-1-one (CID 11096242) is 4-hydroxy-3,5,5-trimethyl-4-(3-oxobutyl)cyclohex-2-en-1-one.
What is the SMILES notation for 4-hydroxy-3,5,5-trimethyl-4-(3-oxobutyl)cyclohex-2-en-1-one?
The canonical SMILES for 4-hydroxy-3,5,5-trimethyl-4-(3-oxobutyl)cyclohex-2-en-1-one is CC(=O)CCC1(O)C(C)=CC(=O)CC1(C)C.
What is the InChIKey of 4-hydroxy-3,5,5-trimethyl-4-(3-oxobutyl)cyclohex-2-en-1-one?
The InChIKey is GOTOJBCLTULSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h7,16H,5-6,8H2,1-4H3.
What are the key properties of 4-hydroxy-3,5,5-trimethyl-4-(3-oxobutyl)cyclohex-2-en-1-one?
4-hydroxy-3,5,5-trimethyl-4-(3-oxobutyl)cyclohex-2-en-1-one has a molecular weight of 224.30 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,5,5-trimethyl-4-(3-oxobutyl)cyclohex-2-en-1-one is sourced from PubChem (CID 11096242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).