6-(2-oxobutoxy)chromen-2-one

C13H12O4 — CID 90326922

IUPAC6-(2-oxobutoxy)chromen-2-one
SMILESCCC(=O)COc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C13H12O4/c1-2-10(14)8-16-11-4-5-12-9(7-11)3-6-13(15)17-12/h3-7H,2,8H2,1H3
InChIKeyLWIUCHRMSZBDQS-UHFFFAOYSA-N
MW232.23 g/mol
LogP2.15
Rot. Bonds4

About 6-(2-oxobutoxy)chromen-2-one

6-(2-oxobutoxy)chromen-2-one (PubChem CID 90326922) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is 6-(2-oxobutoxy)chromen-2-one.

Molecular Properties

Compound Name6-(2-oxobutoxy)chromen-2-one
PubChem CID90326922
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Name6-(2-oxobutoxy)chromen-2-one
SMILESCCC(=O)COc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C13H12O4/c1-2-10(14)8-16-11-4-5-12-9(7-11)3-6-13(15)17-12/h3-7H,2,8H2,1H3
InChIKeyLWIUCHRMSZBDQS-UHFFFAOYSA-N
XLogP2.15
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(2-oxopropoxy)chromen-2-one
CID 58420964
6-phenacyloxychromen-2-one
CID 127037717
6-(2-hydroxyethoxy)chromen-2-one
CID 89388659
4-methyl-7-(2-oxobutoxy)chromen-2-one
CID 62038518
6-[2-oxo-2-(4-phenylphenyl)ethoxy]chromen-2-one
CID 127037718
ethyl 2-(2-oxochromen-7-yl)oxyacetate;hydrochloride
CID 88715232
7-(2-methylprop-2-enoxy)chromen-2-one
CID 875202
6-phenylmethoxychromen-2-one
CID 59816113
methoxymethane;2-(2-oxochromen-6-yl)oxyacetic acid;2-(2-oxochromen-6-yl)oxyacetyl chloride;6-(2-oxopropoxy)chromen-2-one;thionyl dichloride
CID 162086653
dimethylazanium;2-(2-oxochromen-7-yl)oxyacetate
CID 139081078
N-hydroxy-6-(2-oxochromen-6-yl)oxyhexanamide
CID 86580851
(2-oxochromen-6-yl) 4-hexoxybenzoate
CID 101271513

Frequently Asked Questions

What is the IUPAC name of 6-(2-oxobutoxy)chromen-2-one?
The IUPAC name of 6-(2-oxobutoxy)chromen-2-one (CID 90326922) is 6-(2-oxobutoxy)chromen-2-one.
What is the SMILES notation for 6-(2-oxobutoxy)chromen-2-one?
The canonical SMILES for 6-(2-oxobutoxy)chromen-2-one is CCC(=O)COc1ccc2oc(=O)ccc2c1.
What is the InChIKey of 6-(2-oxobutoxy)chromen-2-one?
The InChIKey is LWIUCHRMSZBDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c1-2-10(14)8-16-11-4-5-12-9(7-11)3-6-13(15)17-12/h3-7H,2,8H2,1H3.
What are the key properties of 6-(2-oxobutoxy)chromen-2-one?
6-(2-oxobutoxy)chromen-2-one has a molecular weight of 232.23 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-oxobutoxy)chromen-2-one is sourced from PubChem (CID 90326922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).