2-[2-(3,4-diethoxyphenyl)acetyl]-5,5-dimethylcyclohexane-1,3-dione

C20H26O5 — CID 1263829

IUPAC2-[2-(3,4-diethoxyphenyl)acetyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCCOc1ccc(CC(=O)C2C(=O)CC(C)(C)CC2=O)cc1OCC
InChIInChI=1S/C20H26O5/c1-5-24-17-8-7-13(10-18(17)25-6-2)9-14(21)19-15(22)11-20(3,4)12-16(19)23/h7-8,10,19H,5-6,9,11-12H2,1-4H3
InChIKeyQQRDZDUHKQDNON-UHFFFAOYSA-N
MW346.42 g/mol
LogP3.17
Rot. Bonds7

About 2-[2-(3,4-diethoxyphenyl)acetyl]-5,5-dimethylcyclohexane-1,3-dione

2-[2-(3,4-diethoxyphenyl)acetyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 1263829) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is 2-[2-(3,4-diethoxyphenyl)acetyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[2-(3,4-diethoxyphenyl)acetyl]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID1263829
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name2-[2-(3,4-diethoxyphenyl)acetyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCCOc1ccc(CC(=O)C2C(=O)CC(C)(C)CC2=O)cc1OCC
InChIInChI=1S/C20H26O5/c1-5-24-17-8-7-13(10-18(17)25-6-2)9-14(21)19-15(22)11-20(3,4)12-16(19)23/h7-8,10,19H,5-6,9,11-12H2,1-4H3
InChIKeyQQRDZDUHKQDNON-UHFFFAOYSA-N
XLogP3.17
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[2-(3,4-diethoxyphenyl)acetyl]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[2-(3,4-diethoxyphenyl)acetyl]-5,5-dimethylcyclohexane-1,3-dione (CID 1263829) is 2-[2-(3,4-diethoxyphenyl)acetyl]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[2-(3,4-diethoxyphenyl)acetyl]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[2-(3,4-diethoxyphenyl)acetyl]-5,5-dimethylcyclohexane-1,3-dione is CCOc1ccc(CC(=O)C2C(=O)CC(C)(C)CC2=O)cc1OCC.
What is the InChIKey of 2-[2-(3,4-diethoxyphenyl)acetyl]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is QQRDZDUHKQDNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O5/c1-5-24-17-8-7-13(10-18(17)25-6-2)9-14(21)19-15(22)11-20(3,4)12-16(19)23/h7-8,10,19H,5-6,9,11-12H2,1-4H3.
What are the key properties of 2-[2-(3,4-diethoxyphenyl)acetyl]-5,5-dimethylcyclohexane-1,3-dione?
2-[2-(3,4-diethoxyphenyl)acetyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 346.42 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-diethoxyphenyl)acetyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 1263829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).