3,5-di(butan-2-yl)cyclohexane-1,2-dione

C14H24O2 — CID 24973311

IUPAC3,5-di(butan-2-yl)cyclohexane-1,2-dione
SMILESCCC(C)C1CC(=O)C(=O)C(C(C)CC)C1
InChIInChI=1S/C14H24O2/c1-5-9(3)11-7-12(10(4)6-2)14(16)13(15)8-11/h9-12H,5-8H2,1-4H3
InChIKeyKEGVRCFARCUOQQ-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.24
Rot. Bonds4

About 3,5-di(butan-2-yl)cyclohexane-1,2-dione

3,5-di(butan-2-yl)cyclohexane-1,2-dione (PubChem CID 24973311) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 3,5-di(butan-2-yl)cyclohexane-1,2-dione.

Molecular Properties

Compound Name3,5-di(butan-2-yl)cyclohexane-1,2-dione
PubChem CID24973311
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name3,5-di(butan-2-yl)cyclohexane-1,2-dione
SMILESCCC(C)C1CC(=O)C(=O)C(C(C)CC)C1
InChIInChI=1S/C14H24O2/c1-5-9(3)11-7-12(10(4)6-2)14(16)13(15)8-11/h9-12H,5-8H2,1-4H3
InChIKeyKEGVRCFARCUOQQ-UHFFFAOYSA-N
XLogP3.24
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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 3,5-di(butan-2-yl)cyclohexane-1,2-dione?
The IUPAC name of 3,5-di(butan-2-yl)cyclohexane-1,2-dione (CID 24973311) is 3,5-di(butan-2-yl)cyclohexane-1,2-dione.
What is the SMILES notation for 3,5-di(butan-2-yl)cyclohexane-1,2-dione?
The canonical SMILES for 3,5-di(butan-2-yl)cyclohexane-1,2-dione is CCC(C)C1CC(=O)C(=O)C(C(C)CC)C1.
What is the InChIKey of 3,5-di(butan-2-yl)cyclohexane-1,2-dione?
The InChIKey is KEGVRCFARCUOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-5-9(3)11-7-12(10(4)6-2)14(16)13(15)8-11/h9-12H,5-8H2,1-4H3.
What are the key properties of 3,5-di(butan-2-yl)cyclohexane-1,2-dione?
3,5-di(butan-2-yl)cyclohexane-1,2-dione has a molecular weight of 224.34 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-di(butan-2-yl)cyclohexane-1,2-dione is sourced from PubChem (CID 24973311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).