(2-oxochromen-7-yl) butanoate

C13H12O4 — CID 781717

IUPAC(2-oxochromen-7-yl) butanoate
SMILESCCCC(=O)Oc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C13H12O4/c1-2-3-12(14)16-10-6-4-9-5-7-13(15)17-11(9)8-10/h4-8H,2-3H2,1H3
InChIKeyKFOVMGGHBPBPSZ-UHFFFAOYSA-N
MW232.24 g/mol
LogP2.50
Rot. Bonds3

About (2-oxochromen-7-yl) butanoate

(2-oxochromen-7-yl) butanoate (PubChem CID 781717) has the molecular formula C13H12O4 and a molecular weight of 232.24 g/mol. Its IUPAC name is (2-oxochromen-7-yl) butanoate.

Molecular Properties

Compound Name(2-oxochromen-7-yl) butanoate
PubChem CID781717
Molecular FormulaC13H12O4
Molecular Weight232.24 g/mol
Exact Mass232.07
IUPAC Name(2-oxochromen-7-yl) butanoate
SMILESCCCC(=O)Oc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C13H12O4/c1-2-3-12(14)16-10-6-4-9-5-7-13(15)17-11(9)8-10/h4-8H,2-3H2,1H3
InChIKeyKFOVMGGHBPBPSZ-UHFFFAOYSA-N
XLogP2.50
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-oxochromen-7-yl) heptanoate
CID 87647336
(2-oxochromen-7-yl) octadeca-6,9,12-trienoate
CID 53393978
(2-oxochromen-7-yl) (Z)-4-methyloctadec-9-enoate
CID 87531797
[3-(butylcarbamoyl)-2-oxochromen-7-yl] butanoate
CID 19185197
(2-oxochromen-7-yl) (E)-3-methylpent-2-enoate
CID 87532095
(2-oxochromen-7-yl) (3R)-3-phenylbutanoate
CID 7920875
(2-oxochromen-7-yl) 2-methylpropanoate
CID 10966364
(2-oxochromen-7-yl) 9-(oxiran-2-yl)nonanoate
CID 11772300
(2-oxochromen-7-yl) 2-ethylhexanoate
CID 71476038
(2-oxochromen-7-yl) 2,3,3-trimethyl-2-propylpentanoate
CID 134576888
(2-oxochromen-7-yl) 2-(2-methylphenoxy)acetate
CID 7920974
(2-oxochromen-7-yl) (Z)-4-(trifluoromethyl)octadec-9-enoate
CID 87634016

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-7-yl) butanoate?
The IUPAC name of (2-oxochromen-7-yl) butanoate (CID 781717) is (2-oxochromen-7-yl) butanoate.
What is the SMILES notation for (2-oxochromen-7-yl) butanoate?
The canonical SMILES for (2-oxochromen-7-yl) butanoate is CCCC(=O)Oc1ccc2ccc(=O)oc2c1.
What is the InChIKey of (2-oxochromen-7-yl) butanoate?
The InChIKey is KFOVMGGHBPBPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c1-2-3-12(14)16-10-6-4-9-5-7-13(15)17-11(9)8-10/h4-8H,2-3H2,1H3.
What are the key properties of (2-oxochromen-7-yl) butanoate?
(2-oxochromen-7-yl) butanoate has a molecular weight of 232.24 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-7-yl) butanoate is sourced from PubChem (CID 781717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).