(5-butoxy-1,3-dioxoinden-2-yl) butanoate

C17H20O5 — CID 139638020

IUPAC(5-butoxy-1,3-dioxoinden-2-yl) butanoate
SMILESCCCCOc1ccc2c(c1)C(=O)C(OC(=O)CCC)C2=O
InChIInChI=1S/C17H20O5/c1-3-5-9-21-11-7-8-12-13(10-11)16(20)17(15(12)19)22-14(18)6-4-2/h7-8,10,17H,3-6,9H2,1-2H3
InChIKeyAIZFNMZBMMEAGA-UHFFFAOYSA-N
MW304.34 g/mol
LogP2.96
Rot. Bonds7

About (5-butoxy-1,3-dioxoinden-2-yl) butanoate

(5-butoxy-1,3-dioxoinden-2-yl) butanoate (PubChem CID 139638020) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is (5-butoxy-1,3-dioxoinden-2-yl) butanoate.

Molecular Properties

Compound Name(5-butoxy-1,3-dioxoinden-2-yl) butanoate
PubChem CID139638020
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Name(5-butoxy-1,3-dioxoinden-2-yl) butanoate
SMILESCCCCOc1ccc2c(c1)C(=O)C(OC(=O)CCC)C2=O
InChIInChI=1S/C17H20O5/c1-3-5-9-21-11-7-8-12-13(10-11)16(20)17(15(12)19)22-14(18)6-4-2/h7-8,10,17H,3-6,9H2,1-2H3
InChIKeyAIZFNMZBMMEAGA-UHFFFAOYSA-N
XLogP2.96
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

(5-dodecoxy-1,3-dioxoinden-2-yl) butanoate
CID 139638122
(5-hexoxy-1,3-dioxoinden-2-yl) propanoate
CID 139890592
(1,3-dioxo-5-phenylmethoxyinden-2-yl) butanoate
CID 139638191
(5-dodecoxy-1,3-dioxoinden-2-yl) formate
CID 139638038
(4-octyl-1,3-dioxoinden-2-yl) butanoate
CID 139642918
(5-methoxy-1,3-dioxoinden-2-yl) acetate
CID 139638210
(1,3-dioxo-4-prop-2-enoxyinden-2-yl) butanoate
CID 139638047
2-butoxy-7-hexoxyfluoren-9-one
CID 6425371
5-hexoxy-2-benzofuran-1,3-dione
CID 88840475
(5-butyl-1,3-dioxoinden-2-yl) acetate
CID 139642974
5-propoxy-2-benzofuran-1,3-dione
CID 139672196
4-[2-(4-nonoxyphenyl)-4-octoxyphenyl]benzoic acid
CID 67789630

Frequently Asked Questions

What is the IUPAC name of (5-butoxy-1,3-dioxoinden-2-yl) butanoate?
The IUPAC name of (5-butoxy-1,3-dioxoinden-2-yl) butanoate (CID 139638020) is (5-butoxy-1,3-dioxoinden-2-yl) butanoate.
What is the SMILES notation for (5-butoxy-1,3-dioxoinden-2-yl) butanoate?
The canonical SMILES for (5-butoxy-1,3-dioxoinden-2-yl) butanoate is CCCCOc1ccc2c(c1)C(=O)C(OC(=O)CCC)C2=O.
What is the InChIKey of (5-butoxy-1,3-dioxoinden-2-yl) butanoate?
The InChIKey is AIZFNMZBMMEAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5/c1-3-5-9-21-11-7-8-12-13(10-11)16(20)17(15(12)19)22-14(18)6-4-2/h7-8,10,17H,3-6,9H2,1-2H3.
What are the key properties of (5-butoxy-1,3-dioxoinden-2-yl) butanoate?
(5-butoxy-1,3-dioxoinden-2-yl) butanoate has a molecular weight of 304.34 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-butoxy-1,3-dioxoinden-2-yl) butanoate is sourced from PubChem (CID 139638020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).