1-(2,3,4,5-tetraethylphenyl)butane-1,3-dione

C18H26O2 — CID 19917256

IUPAC1-(2,3,4,5-tetraethylphenyl)butane-1,3-dione
SMILESCCc1cc(C(=O)CC(C)=O)c(CC)c(CC)c1CC
InChIInChI=1S/C18H26O2/c1-6-13-11-17(18(20)10-12(5)19)16(9-4)15(8-3)14(13)7-2/h11H,6-10H2,1-5H3
InChIKeyUIUWXHHYTLITFY-UHFFFAOYSA-N
MW274.40 g/mol
LogP4.10
Rot. Bonds7

About 1-(2,3,4,5-tetraethylphenyl)butane-1,3-dione

1-(2,3,4,5-tetraethylphenyl)butane-1,3-dione (PubChem CID 19917256) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is 1-(2,3,4,5-tetraethylphenyl)butane-1,3-dione.

Molecular Properties

Compound Name1-(2,3,4,5-tetraethylphenyl)butane-1,3-dione
PubChem CID19917256
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name1-(2,3,4,5-tetraethylphenyl)butane-1,3-dione
SMILESCCc1cc(C(=O)CC(C)=O)c(CC)c(CC)c1CC
InChIInChI=1S/C18H26O2/c1-6-13-11-17(18(20)10-12(5)19)16(9-4)15(8-3)14(13)7-2/h11H,6-10H2,1-5H3
InChIKeyUIUWXHHYTLITFY-UHFFFAOYSA-N
XLogP4.10
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.10
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 1-(2,3,4,5-tetraethylphenyl)butane-1,3-dione?
The IUPAC name of 1-(2,3,4,5-tetraethylphenyl)butane-1,3-dione (CID 19917256) is 1-(2,3,4,5-tetraethylphenyl)butane-1,3-dione.
What is the SMILES notation for 1-(2,3,4,5-tetraethylphenyl)butane-1,3-dione?
The canonical SMILES for 1-(2,3,4,5-tetraethylphenyl)butane-1,3-dione is CCc1cc(C(=O)CC(C)=O)c(CC)c(CC)c1CC.
What is the InChIKey of 1-(2,3,4,5-tetraethylphenyl)butane-1,3-dione?
The InChIKey is UIUWXHHYTLITFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2/c1-6-13-11-17(18(20)10-12(5)19)16(9-4)15(8-3)14(13)7-2/h11H,6-10H2,1-5H3.
What are the key properties of 1-(2,3,4,5-tetraethylphenyl)butane-1,3-dione?
1-(2,3,4,5-tetraethylphenyl)butane-1,3-dione has a molecular weight of 274.40 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5-tetraethylphenyl)butane-1,3-dione is sourced from PubChem (CID 19917256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).