2-propan-2-ylidenecyclohexane-1,3,5-trione

C9H10O3 — CID 89393505

IUPAC2-propan-2-ylidenecyclohexane-1,3,5-trione
SMILESCC(C)=C1C(=O)CC(=O)CC1=O
InChIInChI=1S/C9H10O3/c1-5(2)9-7(11)3-6(10)4-8(9)12/h3-4H2,1-2H3
InChIKeyADTIDYHIFAUDND-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.82
Rot. Bonds

About 2-propan-2-ylidenecyclohexane-1,3,5-trione

2-propan-2-ylidenecyclohexane-1,3,5-trione (PubChem CID 89393505) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 2-propan-2-ylidenecyclohexane-1,3,5-trione.

Molecular Properties

Compound Name2-propan-2-ylidenecyclohexane-1,3,5-trione
PubChem CID89393505
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name2-propan-2-ylidenecyclohexane-1,3,5-trione
SMILESCC(C)=C1C(=O)CC(=O)CC1=O
InChIInChI=1S/C9H10O3/c1-5(2)9-7(11)3-6(10)4-8(9)12/h3-4H2,1-2H3
InChIKeyADTIDYHIFAUDND-UHFFFAOYSA-N
XLogP0.82
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3-Hydroxy-2-propionylcyclohex-2-enone
CID 587484
2-(1-Methylethylidene)cyclohexanone
CID 26252
2-Acetyl-3-methylcyclohex-2-en-1-one
CID 20737393
2-Cyclohexen-1-one, 3-hydroxy-2-(2-methyl-1-oxopropyl)-
CID 11412744
3,5-Diacetyl-2,6-dimethyl-4H-pyran-4-one
CID 538295
2-Acetyl-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 10679283
4-(Propan-2-ylidene)cyclohexan-1-one
CID 12691196
Ethylidene-1,3-cyclohexanedione
CID 123162459
2-[(2E,4E)-hexa-2,4-dienylidene]cyclohexane-1,3-dione
CID 90666999
2-Butan-2-ylidenecyclohexan-1-one
CID 12666650
(2E)-2-heptan-2-ylidenecyclohexan-1-one
CID 10954451
2,4,6-Tri(ethylidene)cyclohexane-1,3,5-trione
CID 164674231

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylidenecyclohexane-1,3,5-trione?
The IUPAC name of 2-propan-2-ylidenecyclohexane-1,3,5-trione (CID 89393505) is 2-propan-2-ylidenecyclohexane-1,3,5-trione.
What is the SMILES notation for 2-propan-2-ylidenecyclohexane-1,3,5-trione?
The canonical SMILES for 2-propan-2-ylidenecyclohexane-1,3,5-trione is CC(C)=C1C(=O)CC(=O)CC1=O.
What is the InChIKey of 2-propan-2-ylidenecyclohexane-1,3,5-trione?
The InChIKey is ADTIDYHIFAUDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-5(2)9-7(11)3-6(10)4-8(9)12/h3-4H2,1-2H3.
What are the key properties of 2-propan-2-ylidenecyclohexane-1,3,5-trione?
2-propan-2-ylidenecyclohexane-1,3,5-trione has a molecular weight of 166.18 g/mol, XLogP of 0.82, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylidenecyclohexane-1,3,5-trione is sourced from PubChem (CID 89393505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).