5-[3-(3,5-dioxo-4-propanoylcyclohexyl)phenyl]-2-propanoylcyclohexane-1,3-dione

C24H26O6 — CID 54203960

IUPAC5-[3-(3,5-dioxo-4-propanoylcyclohexyl)phenyl]-2-propanoylcyclohexane-1,3-dione
SMILESCCC(=O)C1C(=O)CC(c2cccc(C3CC(=O)C(C(=O)CC)C(=O)C3)c2)CC1=O
InChIInChI=1S/C24H26O6/c1-3-17(25)23-19(27)9-15(10-20(23)28)13-6-5-7-14(8-13)16-11-21(29)24(18(26)4-2)22(30)12-16/h5-8,15-16,23-24H,3-4,9-12H2,1-2H3
InChIKeyPREZODRUXYKDBC-UHFFFAOYSA-N
MW410.47 g/mol
LogP2.91
Rot. Bonds6

About 5-[3-(3,5-dioxo-4-propanoylcyclohexyl)phenyl]-2-propanoylcyclohexane-1,3-dione

5-[3-(3,5-dioxo-4-propanoylcyclohexyl)phenyl]-2-propanoylcyclohexane-1,3-dione (PubChem CID 54203960) has the molecular formula C24H26O6 and a molecular weight of 410.47 g/mol. Its IUPAC name is 5-[3-(3,5-dioxo-4-propanoylcyclohexyl)phenyl]-2-propanoylcyclohexane-1,3-dione.

Molecular Properties

Compound Name5-[3-(3,5-dioxo-4-propanoylcyclohexyl)phenyl]-2-propanoylcyclohexane-1,3-dione
PubChem CID54203960
Molecular FormulaC24H26O6
Molecular Weight410.47 g/mol
Exact Mass410.17
IUPAC Name5-[3-(3,5-dioxo-4-propanoylcyclohexyl)phenyl]-2-propanoylcyclohexane-1,3-dione
SMILESCCC(=O)C1C(=O)CC(c2cccc(C3CC(=O)C(C(=O)CC)C(=O)C3)c2)CC1=O
InChIInChI=1S/C24H26O6/c1-3-17(25)23-19(27)9-15(10-20(23)28)13-6-5-7-14(8-13)16-11-21(29)24(18(26)4-2)22(30)12-16/h5-8,15-16,23-24H,3-4,9-12H2,1-2H3
InChIKeyPREZODRUXYKDBC-UHFFFAOYSA-N
XLogP2.91
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-[3-(3,5-dioxo-4-propanoylcyclohexyl)phenyl]-2-propanoylcyclohexane-1,3-dione?
The IUPAC name of 5-[3-(3,5-dioxo-4-propanoylcyclohexyl)phenyl]-2-propanoylcyclohexane-1,3-dione (CID 54203960) is 5-[3-(3,5-dioxo-4-propanoylcyclohexyl)phenyl]-2-propanoylcyclohexane-1,3-dione.
What is the SMILES notation for 5-[3-(3,5-dioxo-4-propanoylcyclohexyl)phenyl]-2-propanoylcyclohexane-1,3-dione?
The canonical SMILES for 5-[3-(3,5-dioxo-4-propanoylcyclohexyl)phenyl]-2-propanoylcyclohexane-1,3-dione is CCC(=O)C1C(=O)CC(c2cccc(C3CC(=O)C(C(=O)CC)C(=O)C3)c2)CC1=O.
What is the InChIKey of 5-[3-(3,5-dioxo-4-propanoylcyclohexyl)phenyl]-2-propanoylcyclohexane-1,3-dione?
The InChIKey is PREZODRUXYKDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O6/c1-3-17(25)23-19(27)9-15(10-20(23)28)13-6-5-7-14(8-13)16-11-21(29)24(18(26)4-2)22(30)12-16/h5-8,15-16,23-24H,3-4,9-12H2,1-2H3.
What are the key properties of 5-[3-(3,5-dioxo-4-propanoylcyclohexyl)phenyl]-2-propanoylcyclohexane-1,3-dione?
5-[3-(3,5-dioxo-4-propanoylcyclohexyl)phenyl]-2-propanoylcyclohexane-1,3-dione has a molecular weight of 410.47 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3,5-dioxo-4-propanoylcyclohexyl)phenyl]-2-propanoylcyclohexane-1,3-dione is sourced from PubChem (CID 54203960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).