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

C13H20O2 — CID 592057

IUPAC3,5,5-trimethyl-4-(3-oxobutyl)cyclohex-2-en-1-one
SMILESCC(=O)CCC1C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,12H,5-6,8H2,1-4H3
InChIKeyGSTVTHMQXVKNQF-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.92
Rot. Bonds3

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

3,5,5-trimethyl-4-(3-oxobutyl)cyclohex-2-en-1-one (PubChem CID 592057) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 3,5,5-trimethyl-4-(3-oxobutyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3,5,5-trimethyl-4-(3-oxobutyl)cyclohex-2-en-1-one
PubChem CID592057
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name3,5,5-trimethyl-4-(3-oxobutyl)cyclohex-2-en-1-one
SMILESCC(=O)CCC1C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,12H,5-6,8H2,1-4H3
InChIKeyGSTVTHMQXVKNQF-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 3,5,5-trimethyl-4-(3-oxobutyl)cyclohex-2-en-1-one?
The IUPAC name of 3,5,5-trimethyl-4-(3-oxobutyl)cyclohex-2-en-1-one (CID 592057) is 3,5,5-trimethyl-4-(3-oxobutyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3,5,5-trimethyl-4-(3-oxobutyl)cyclohex-2-en-1-one?
The canonical SMILES for 3,5,5-trimethyl-4-(3-oxobutyl)cyclohex-2-en-1-one is CC(=O)CCC1C(C)=CC(=O)CC1(C)C.
What is the InChIKey of 3,5,5-trimethyl-4-(3-oxobutyl)cyclohex-2-en-1-one?
The InChIKey is GSTVTHMQXVKNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,12H,5-6,8H2,1-4H3.
What are the key properties of 3,5,5-trimethyl-4-(3-oxobutyl)cyclohex-2-en-1-one?
3,5,5-trimethyl-4-(3-oxobutyl)cyclohex-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 3,5,5-trimethyl-4-(3-oxobutyl)cyclohex-2-en-1-one is sourced from PubChem (CID 592057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).