1-(2,3,3-trimethylcyclohexen-1-yl)butane-1,3-dione

C13H20O2 — CID 175386299

IUPAC1-(2,3,3-trimethylcyclohexen-1-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)C1=C(C)C(C)(C)CCC1
InChIInChI=1S/C13H20O2/c1-9(14)8-12(15)11-6-5-7-13(3,4)10(11)2/h5-8H2,1-4H3
InChIKeyBSPFXKJVHJQJDT-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.06
Rot. Bonds3

About 1-(2,3,3-trimethylcyclohexen-1-yl)butane-1,3-dione

1-(2,3,3-trimethylcyclohexen-1-yl)butane-1,3-dione (PubChem CID 175386299) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-(2,3,3-trimethylcyclohexen-1-yl)butane-1,3-dione.

Molecular Properties

Compound Name1-(2,3,3-trimethylcyclohexen-1-yl)butane-1,3-dione
PubChem CID175386299
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name1-(2,3,3-trimethylcyclohexen-1-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)C1=C(C)C(C)(C)CCC1
InChIInChI=1S/C13H20O2/c1-9(14)8-12(15)11-6-5-7-13(3,4)10(11)2/h5-8H2,1-4H3
InChIKeyBSPFXKJVHJQJDT-UHFFFAOYSA-N
XLogP3.06
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 ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3-trimethylcyclohexen-1-yl)butane-1,3-dione?
The IUPAC name of 1-(2,3,3-trimethylcyclohexen-1-yl)butane-1,3-dione (CID 175386299) is 1-(2,3,3-trimethylcyclohexen-1-yl)butane-1,3-dione.
What is the SMILES notation for 1-(2,3,3-trimethylcyclohexen-1-yl)butane-1,3-dione?
The canonical SMILES for 1-(2,3,3-trimethylcyclohexen-1-yl)butane-1,3-dione is CC(=O)CC(=O)C1=C(C)C(C)(C)CCC1.
What is the InChIKey of 1-(2,3,3-trimethylcyclohexen-1-yl)butane-1,3-dione?
The InChIKey is BSPFXKJVHJQJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-9(14)8-12(15)11-6-5-7-13(3,4)10(11)2/h5-8H2,1-4H3.
What are the key properties of 1-(2,3,3-trimethylcyclohexen-1-yl)butane-1,3-dione?
1-(2,3,3-trimethylcyclohexen-1-yl)butane-1,3-dione has a molecular weight of 208.30 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3-trimethylcyclohexen-1-yl)butane-1,3-dione is sourced from PubChem (CID 175386299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).