(3-oxo-1H-2-benzofuran-1-yl) heptanoate

C15H18O4 — CID 10753938

IUPAC(3-oxo-1H-2-benzofuran-1-yl) heptanoate
SMILESCCCCCCC(=O)OC1OC(=O)c2ccccc21
InChIInChI=1S/C15H18O4/c1-2-3-4-5-10-13(16)18-15-12-9-7-6-8-11(12)14(17)19-15/h6-9,15H,2-5,10H2,1H3
InChIKeyUFYGZJXPTMVPQF-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.37
Rot. Bonds6

About (3-oxo-1H-2-benzofuran-1-yl) heptanoate

(3-oxo-1H-2-benzofuran-1-yl) heptanoate (PubChem CID 10753938) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is (3-oxo-1H-2-benzofuran-1-yl) heptanoate.

Molecular Properties

Compound Name(3-oxo-1H-2-benzofuran-1-yl) heptanoate
PubChem CID10753938
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name(3-oxo-1H-2-benzofuran-1-yl) heptanoate
SMILESCCCCCCC(=O)OC1OC(=O)c2ccccc21
InChIInChI=1S/C15H18O4/c1-2-3-4-5-10-13(16)18-15-12-9-7-6-8-11(12)14(17)19-15/h6-9,15H,2-5,10H2,1H3
InChIKeyUFYGZJXPTMVPQF-UHFFFAOYSA-N
XLogP3.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-oxabicyclo[4.2.0]octa-1,3,5-trien-8-yl octadecanoate
CID 69052071
(3-oxo-1H-2-benzofuran-1-yl) methyliodanuidylformate
CID 149298623
ethane;3-hydroperoxy-3H-2-benzofuran-1-one;propane
CID 142374192
1H-inden-1-yl hexanoate
CID 19688742
sodium;3-butyl-3H-2-benzofuran-1-one;chloride
CID 158720726
dinonanoyl benzene-1,2-dicarboxylate
CID 175883332
2-bromobenzoic acid;3-hexyl-3H-2-benzofuran-1-one
CID 161321565
(1,3-dioxoisoindol-2-yl) octaneperoxoate
CID 123775241
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
hexadecanoyl benzoate
CID 57040691
2-benzofuran-1,3-dione;octadecanoic acid
CID 88717434
octanoyl benzoate
CID 15556056

Frequently Asked Questions

What is the IUPAC name of (3-oxo-1H-2-benzofuran-1-yl) heptanoate?
The IUPAC name of (3-oxo-1H-2-benzofuran-1-yl) heptanoate (CID 10753938) is (3-oxo-1H-2-benzofuran-1-yl) heptanoate.
What is the SMILES notation for (3-oxo-1H-2-benzofuran-1-yl) heptanoate?
The canonical SMILES for (3-oxo-1H-2-benzofuran-1-yl) heptanoate is CCCCCCC(=O)OC1OC(=O)c2ccccc21.
What is the InChIKey of (3-oxo-1H-2-benzofuran-1-yl) heptanoate?
The InChIKey is UFYGZJXPTMVPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-2-3-4-5-10-13(16)18-15-12-9-7-6-8-11(12)14(17)19-15/h6-9,15H,2-5,10H2,1H3.
What are the key properties of (3-oxo-1H-2-benzofuran-1-yl) heptanoate?
(3-oxo-1H-2-benzofuran-1-yl) heptanoate has a molecular weight of 262.31 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-1H-2-benzofuran-1-yl) heptanoate is sourced from PubChem (CID 10753938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).