(4-octyl-1,3-dioxoinden-2-yl) butanoate

C21H28O4 — CID 139642918

IUPAC(4-octyl-1,3-dioxoinden-2-yl) butanoate
SMILESCCCCCCCCc1cccc2c1C(=O)C(OC(=O)CCC)C2=O
InChIInChI=1S/C21H28O4/c1-3-5-6-7-8-9-12-15-13-10-14-16-18(15)20(24)21(19(16)23)25-17(22)11-4-2/h10,13-14,21H,3-9,11-12H2,1-2H3
InChIKeyJBVDOHKCNHKPBZ-UHFFFAOYSA-N
MW344.45 g/mol
LogP4.68
Rot. Bonds10

About (4-octyl-1,3-dioxoinden-2-yl) butanoate

(4-octyl-1,3-dioxoinden-2-yl) butanoate (PubChem CID 139642918) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is (4-octyl-1,3-dioxoinden-2-yl) butanoate.

Molecular Properties

Compound Name(4-octyl-1,3-dioxoinden-2-yl) butanoate
PubChem CID139642918
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name(4-octyl-1,3-dioxoinden-2-yl) butanoate
SMILESCCCCCCCCc1cccc2c1C(=O)C(OC(=O)CCC)C2=O
InChIInChI=1S/C21H28O4/c1-3-5-6-7-8-9-12-15-13-10-14-16-18(15)20(24)21(19(16)23)25-17(22)11-4-2/h10,13-14,21H,3-9,11-12H2,1-2H3
InChIKeyJBVDOHKCNHKPBZ-UHFFFAOYSA-N
XLogP4.68
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.68
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (4-octyl-1,3-dioxoinden-2-yl) butanoate 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

(4-octyl-1,3-dioxoinden-2-yl)methyl 2-hydroxyacetate
CID 141160913
(5-dodecoxy-1,3-dioxoinden-2-yl) butanoate
CID 139638122
(1,3-dioxo-4-prop-2-enoxyinden-2-yl) butanoate
CID 139638047
(5-butoxy-1,3-dioxoinden-2-yl) butanoate
CID 139638020
(4-ethyl-1,3-dioxoinden-2-yl) 2-methylpropanoate
CID 139642993
1-decylanthracene-9,10-dione
CID 139845419
1-dodecylanthracene-9,10-dione
CID 67664417
2-(2-dodecylphenyl)-3-nonylphenol
CID 174697962
(2-octanoyloxy-3-pentylphenyl) octanoate
CID 90031698
(2-heptanoyloxy-3-hexylphenyl) heptanoate
CID 90023843
(3-hexyl-2-octanoyloxyphenyl) octanoate
CID 90025044
(2-heptanoyloxy-3-heptylphenyl) heptanoate
CID 90024694

Frequently Asked Questions

What is the IUPAC name of (4-octyl-1,3-dioxoinden-2-yl) butanoate?
The IUPAC name of (4-octyl-1,3-dioxoinden-2-yl) butanoate (CID 139642918) is (4-octyl-1,3-dioxoinden-2-yl) butanoate.
What is the SMILES notation for (4-octyl-1,3-dioxoinden-2-yl) butanoate?
The canonical SMILES for (4-octyl-1,3-dioxoinden-2-yl) butanoate is CCCCCCCCc1cccc2c1C(=O)C(OC(=O)CCC)C2=O.
What is the InChIKey of (4-octyl-1,3-dioxoinden-2-yl) butanoate?
The InChIKey is JBVDOHKCNHKPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O4/c1-3-5-6-7-8-9-12-15-13-10-14-16-18(15)20(24)21(19(16)23)25-17(22)11-4-2/h10,13-14,21H,3-9,11-12H2,1-2H3.
What are the key properties of (4-octyl-1,3-dioxoinden-2-yl) butanoate?
(4-octyl-1,3-dioxoinden-2-yl) butanoate has a molecular weight of 344.45 g/mol, XLogP of 4.68, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-octyl-1,3-dioxoinden-2-yl) butanoate is sourced from PubChem (CID 139642918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).