4-(2,2,4-trimethylpentan-3-yl)cyclohexane-1,2-dione

C14H24O2 — CID 123257277

IUPAC4-(2,2,4-trimethylpentan-3-yl)cyclohexane-1,2-dione
SMILESCC(C)C(C1CCC(=O)C(=O)C1)C(C)(C)C
InChIInChI=1S/C14H24O2/c1-9(2)13(14(3,4)5)10-6-7-11(15)12(16)8-10/h9-10,13H,6-8H2,1-5H3
InChIKeyWZSDVTIUXJPBQP-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.24
Rot. Bonds2

About 4-(2,2,4-trimethylpentan-3-yl)cyclohexane-1,2-dione

4-(2,2,4-trimethylpentan-3-yl)cyclohexane-1,2-dione (PubChem CID 123257277) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 4-(2,2,4-trimethylpentan-3-yl)cyclohexane-1,2-dione.

Molecular Properties

Compound Name4-(2,2,4-trimethylpentan-3-yl)cyclohexane-1,2-dione
PubChem CID123257277
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name4-(2,2,4-trimethylpentan-3-yl)cyclohexane-1,2-dione
SMILESCC(C)C(C1CCC(=O)C(=O)C1)C(C)(C)C
InChIInChI=1S/C14H24O2/c1-9(2)13(14(3,4)5)10-6-7-11(15)12(16)8-10/h9-10,13H,6-8H2,1-5H3
InChIKeyWZSDVTIUXJPBQP-UHFFFAOYSA-N
XLogP3.24
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,4-trimethylpentan-3-yl)cyclohexane-1,2-dione?
The IUPAC name of 4-(2,2,4-trimethylpentan-3-yl)cyclohexane-1,2-dione (CID 123257277) is 4-(2,2,4-trimethylpentan-3-yl)cyclohexane-1,2-dione.
What is the SMILES notation for 4-(2,2,4-trimethylpentan-3-yl)cyclohexane-1,2-dione?
The canonical SMILES for 4-(2,2,4-trimethylpentan-3-yl)cyclohexane-1,2-dione is CC(C)C(C1CCC(=O)C(=O)C1)C(C)(C)C.
What is the InChIKey of 4-(2,2,4-trimethylpentan-3-yl)cyclohexane-1,2-dione?
The InChIKey is WZSDVTIUXJPBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-9(2)13(14(3,4)5)10-6-7-11(15)12(16)8-10/h9-10,13H,6-8H2,1-5H3.
What are the key properties of 4-(2,2,4-trimethylpentan-3-yl)cyclohexane-1,2-dione?
4-(2,2,4-trimethylpentan-3-yl)cyclohexane-1,2-dione has a molecular weight of 224.34 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,4-trimethylpentan-3-yl)cyclohexane-1,2-dione is sourced from PubChem (CID 123257277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).