(5-butyl-1,3-dioxoinden-2-yl) acetate

C15H16O4 — CID 139642974

IUPAC(5-butyl-1,3-dioxoinden-2-yl) acetate
SMILESCCCCc1ccc2c(c1)C(=O)C(OC(C)=O)C2=O
InChIInChI=1S/C15H16O4/c1-3-4-5-10-6-7-11-12(8-10)14(18)15(13(11)17)19-9(2)16/h6-8,15H,3-5H2,1-2H3
InChIKeyMMGLMEYPNWHDFL-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.34
Rot. Bonds4

About (5-butyl-1,3-dioxoinden-2-yl) acetate

(5-butyl-1,3-dioxoinden-2-yl) acetate (PubChem CID 139642974) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is (5-butyl-1,3-dioxoinden-2-yl) acetate.

Molecular Properties

Compound Name(5-butyl-1,3-dioxoinden-2-yl) acetate
PubChem CID139642974
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name(5-butyl-1,3-dioxoinden-2-yl) acetate
SMILESCCCCc1ccc2c(c1)C(=O)C(OC(C)=O)C2=O
InChIInChI=1S/C15H16O4/c1-3-4-5-10-6-7-11-12(8-10)14(18)15(13(11)17)19-9(2)16/h6-8,15H,3-5H2,1-2H3
InChIKeyMMGLMEYPNWHDFL-UHFFFAOYSA-N
XLogP2.34
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (5-butyl-1,3-dioxoinden-2-yl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-methoxy-1,3-dioxoinden-2-yl) acetate
CID 139638210
5-dodecyl-2-prop-1-ynoxyindene-1,3-dione
CID 139642925
(5-butoxy-1,3-dioxoinden-2-yl) butanoate
CID 139638020
2-(4-butylphenyl)ethyl acetate
CID 91655434
6-butyl-2,3-dihydrochromen-4-one
CID 66595033
[4-(4-butylbenzoyl)oxycyclohexyl] 4-butylbenzoate
CID 21028980
CID 173442079
CID 173442079
(2,6-dibutyl-9H-fluoren-9-yl)-methylcarbamic acid
CID 123509210
(1,3-dioxo-5-phenylmethoxyinden-2-yl) butanoate
CID 139638191
4-butyl-2-(5-butyl-2-nitrosophenyl)-1-nitrosobenzene
CID 121286154
2-octylanthracene-9,10-dione
CID 141254876
1-(4-butyl-2-chlorophenyl)ethanone
CID 106659109

Frequently Asked Questions

What is the IUPAC name of (5-butyl-1,3-dioxoinden-2-yl) acetate?
The IUPAC name of (5-butyl-1,3-dioxoinden-2-yl) acetate (CID 139642974) is (5-butyl-1,3-dioxoinden-2-yl) acetate.
What is the SMILES notation for (5-butyl-1,3-dioxoinden-2-yl) acetate?
The canonical SMILES for (5-butyl-1,3-dioxoinden-2-yl) acetate is CCCCc1ccc2c(c1)C(=O)C(OC(C)=O)C2=O.
What is the InChIKey of (5-butyl-1,3-dioxoinden-2-yl) acetate?
The InChIKey is MMGLMEYPNWHDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-3-4-5-10-6-7-11-12(8-10)14(18)15(13(11)17)19-9(2)16/h6-8,15H,3-5H2,1-2H3.
What are the key properties of (5-butyl-1,3-dioxoinden-2-yl) acetate?
(5-butyl-1,3-dioxoinden-2-yl) acetate has a molecular weight of 260.29 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-butyl-1,3-dioxoinden-2-yl) acetate is sourced from PubChem (CID 139642974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).