(4-oxochromen-7-yl) 2,2-dimethylpropanoate

C14H14O4 — CID 135075316

IUPAC(4-oxochromen-7-yl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc2c(=O)ccoc2c1
InChIInChI=1S/C14H14O4/c1-14(2,3)13(16)18-9-4-5-10-11(15)6-7-17-12(10)8-9/h4-8H,1-3H3
InChIKeyLGTAFWFRYGOXFB-UHFFFAOYSA-N
MW246.26 g/mol
LogP2.74
Rot. Bonds1

About (4-oxochromen-7-yl) 2,2-dimethylpropanoate

(4-oxochromen-7-yl) 2,2-dimethylpropanoate (PubChem CID 135075316) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is (4-oxochromen-7-yl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(4-oxochromen-7-yl) 2,2-dimethylpropanoate
PubChem CID135075316
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name(4-oxochromen-7-yl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc2c(=O)ccoc2c1
InChIInChI=1S/C14H14O4/c1-14(2,3)13(16)18-9-4-5-10-11(15)6-7-17-12(10)8-9/h4-8H,1-3H3
InChIKeyLGTAFWFRYGOXFB-UHFFFAOYSA-N
XLogP2.74
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-oxochromen-7-yl) acetate
CID 20979816
(4-oxochromen-7-yl) 4-methoxybenzoate
CID 134096425
(4-oxochromen-6-yl) acetate
CID 119082318
7-(difluoromethoxy)chromen-4-one;7-hydroxychromen-4-one
CID 159090202
(4-oxochromen-7-yl) hydrogen sulfate
CID 141201790
7-methoxychromen-4-one;nonane
CID 175037162
7-[(4-chlorophenyl)methoxy]chromen-4-one
CID 70702064
7-bromochromen-4-one
CID 18686752
[2-oxo-4-(2-oxochromen-3-yl)chromen-7-yl] 2,2-dimethylpropanoate
CID 7198205
(3-methyl-2H-indazol-6-yl) 2,2-dimethylpropanoate
CID 174621707
[2-[(E)-2-methylsulfinylethenyl]-4-oxochromen-6-yl] 2,2-dimethylpropanoate
CID 164622028
(4-amino-3-methylphenyl) 2,2-dimethylpropanoate
CID 19810868

Frequently Asked Questions

What is the IUPAC name of (4-oxochromen-7-yl) 2,2-dimethylpropanoate?
The IUPAC name of (4-oxochromen-7-yl) 2,2-dimethylpropanoate (CID 135075316) is (4-oxochromen-7-yl) 2,2-dimethylpropanoate.
What is the SMILES notation for (4-oxochromen-7-yl) 2,2-dimethylpropanoate?
The canonical SMILES for (4-oxochromen-7-yl) 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc2c(=O)ccoc2c1.
What is the InChIKey of (4-oxochromen-7-yl) 2,2-dimethylpropanoate?
The InChIKey is LGTAFWFRYGOXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-14(2,3)13(16)18-9-4-5-10-11(15)6-7-17-12(10)8-9/h4-8H,1-3H3.
What are the key properties of (4-oxochromen-7-yl) 2,2-dimethylpropanoate?
(4-oxochromen-7-yl) 2,2-dimethylpropanoate has a molecular weight of 246.26 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxochromen-7-yl) 2,2-dimethylpropanoate is sourced from PubChem (CID 135075316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).