(4-octyl-1,3-dioxoinden-2-yl)methyl 2-hydroxyacetate

C20H26O5 — CID 141160913

IUPAC(4-octyl-1,3-dioxoinden-2-yl)methyl 2-hydroxyacetate
SMILESCCCCCCCCc1cccc2c1C(=O)C(COC(=O)CO)C2=O
InChIInChI=1S/C20H26O5/c1-2-3-4-5-6-7-9-14-10-8-11-15-18(14)20(24)16(19(15)23)13-25-17(22)12-21/h8,10-11,16,21H,2-7,9,12-13H2,1H3
InChIKeyFQOVUOSKISUZQR-UHFFFAOYSA-N
MW346.42 g/mol
LogP3.12
Rot. Bonds10

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

(4-octyl-1,3-dioxoinden-2-yl)methyl 2-hydroxyacetate (PubChem CID 141160913) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is (4-octyl-1,3-dioxoinden-2-yl)methyl 2-hydroxyacetate.

Molecular Properties

Compound Name(4-octyl-1,3-dioxoinden-2-yl)methyl 2-hydroxyacetate
PubChem CID141160913
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name(4-octyl-1,3-dioxoinden-2-yl)methyl 2-hydroxyacetate
SMILESCCCCCCCCc1cccc2c1C(=O)C(COC(=O)CO)C2=O
InChIInChI=1S/C20H26O5/c1-2-3-4-5-6-7-9-14-10-8-11-15-18(14)20(24)16(19(15)23)13-25-17(22)12-21/h8,10-11,16,21H,2-7,9,12-13H2,1H3
InChIKeyFQOVUOSKISUZQR-UHFFFAOYSA-N
XLogP3.12
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.12
H-Bond Donors ≤ 51
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

(4-octyl-1,3-dioxoinden-2-yl) butanoate
CID 139642918
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CID 174715227
2-butyl-6-octylaniline
CID 154074002
carbonic acid;1,2-dihexylbenzene
CID 174444225
bis(2,3-dihexylphenyl) carbonate
CID 67179233
(3-pentadecyl-2-phenylphenyl) hydrogen carbonate
CID 151877848

Frequently Asked Questions

What is the IUPAC name of (4-octyl-1,3-dioxoinden-2-yl)methyl 2-hydroxyacetate?
The IUPAC name of (4-octyl-1,3-dioxoinden-2-yl)methyl 2-hydroxyacetate (CID 141160913) is (4-octyl-1,3-dioxoinden-2-yl)methyl 2-hydroxyacetate.
What is the SMILES notation for (4-octyl-1,3-dioxoinden-2-yl)methyl 2-hydroxyacetate?
The canonical SMILES for (4-octyl-1,3-dioxoinden-2-yl)methyl 2-hydroxyacetate is CCCCCCCCc1cccc2c1C(=O)C(COC(=O)CO)C2=O.
What is the InChIKey of (4-octyl-1,3-dioxoinden-2-yl)methyl 2-hydroxyacetate?
The InChIKey is FQOVUOSKISUZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O5/c1-2-3-4-5-6-7-9-14-10-8-11-15-18(14)20(24)16(19(15)23)13-25-17(22)12-21/h8,10-11,16,21H,2-7,9,12-13H2,1H3.
What are the key properties of (4-octyl-1,3-dioxoinden-2-yl)methyl 2-hydroxyacetate?
(4-octyl-1,3-dioxoinden-2-yl)methyl 2-hydroxyacetate has a molecular weight of 346.42 g/mol, XLogP of 3.12, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-octyl-1,3-dioxoinden-2-yl)methyl 2-hydroxyacetate is sourced from PubChem (CID 141160913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).