4-propan-2-ylcyclohexane-1,3-dione

C9H14O2 — CID 549661

IUPAC4-propan-2-ylcyclohexane-1,3-dione
SMILESCC(C)C1CCC(=O)CC1=O
InChIInChI=1S/C9H14O2/c1-6(2)8-4-3-7(10)5-9(8)11/h6,8H,3-5H2,1-2H3
InChIKeyIBNLVXNNYIGLLB-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.58
Rot. Bonds1

About 4-propan-2-ylcyclohexane-1,3-dione

4-propan-2-ylcyclohexane-1,3-dione (PubChem CID 549661) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 4-propan-2-ylcyclohexane-1,3-dione.

Molecular Properties

Compound Name4-propan-2-ylcyclohexane-1,3-dione
PubChem CID549661
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name4-propan-2-ylcyclohexane-1,3-dione
SMILESCC(C)C1CCC(=O)CC1=O
InChIInChI=1S/C9H14O2/c1-6(2)8-4-3-7(10)5-9(8)11/h6,8H,3-5H2,1-2H3
InChIKeyIBNLVXNNYIGLLB-UHFFFAOYSA-N
XLogP1.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.58
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 4-propan-2-ylcyclohexane-1,3-dione?
The IUPAC name of 4-propan-2-ylcyclohexane-1,3-dione (CID 549661) is 4-propan-2-ylcyclohexane-1,3-dione.
What is the SMILES notation for 4-propan-2-ylcyclohexane-1,3-dione?
The canonical SMILES for 4-propan-2-ylcyclohexane-1,3-dione is CC(C)C1CCC(=O)CC1=O.
What is the InChIKey of 4-propan-2-ylcyclohexane-1,3-dione?
The InChIKey is IBNLVXNNYIGLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-6(2)8-4-3-7(10)5-9(8)11/h6,8H,3-5H2,1-2H3.
What are the key properties of 4-propan-2-ylcyclohexane-1,3-dione?
4-propan-2-ylcyclohexane-1,3-dione has a molecular weight of 154.21 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-ylcyclohexane-1,3-dione is sourced from PubChem (CID 549661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).