(2-oxochromen-4-yl)methyl 2-methylbutanoate

C15H16O4 — CID 170264587

IUPAC(2-oxochromen-4-yl)methyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCc1cc(=O)oc2ccccc12
InChIInChI=1S/C15H16O4/c1-3-10(2)15(17)18-9-11-8-14(16)19-13-7-5-4-6-12(11)13/h4-8,10H,3,9H2,1-2H3
InChIKeyMXFJKGILTIRYNF-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.88
Rot. Bonds4

About (2-oxochromen-4-yl)methyl 2-methylbutanoate

(2-oxochromen-4-yl)methyl 2-methylbutanoate (PubChem CID 170264587) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is (2-oxochromen-4-yl)methyl 2-methylbutanoate.

Molecular Properties

Compound Name(2-oxochromen-4-yl)methyl 2-methylbutanoate
PubChem CID170264587
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name(2-oxochromen-4-yl)methyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCc1cc(=O)oc2ccccc12
InChIInChI=1S/C15H16O4/c1-3-10(2)15(17)18-9-11-8-14(16)19-13-7-5-4-6-12(11)13/h4-8,10H,3,9H2,1-2H3
InChIKeyMXFJKGILTIRYNF-UHFFFAOYSA-N
XLogP2.88
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.88
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

3-(2-oxochromen-4-yl)oxypropyl 2-methylbutanoate
CID 164525443
13-(2-oxochromen-4-yl)oxytridecyl 2-methylbutanoate
CID 171454429
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
ethyl 2-[(2-oxochromen-4-yl)methyl]prop-2-enoate
CID 14870004
(7-ethyl-2-oxochromen-4-yl)methyl (2R)-2-phenoxypropanoate
CID 8791114
(7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxybutanoate
CID 7229879
(7-methoxy-2-oxochromen-4-yl)methyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551106
(7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926473
phenol;4-(phenoxymethyl)chromen-2-one
CID 158794663
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxypropanoate
CID 8791315
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (2R)-2-phenylbutanoate
CID 7811290
ethyl 2-(2-oxochromen-4-yl)oxypropanoate
CID 5135792

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-4-yl)methyl 2-methylbutanoate?
The IUPAC name of (2-oxochromen-4-yl)methyl 2-methylbutanoate (CID 170264587) is (2-oxochromen-4-yl)methyl 2-methylbutanoate.
What is the SMILES notation for (2-oxochromen-4-yl)methyl 2-methylbutanoate?
The canonical SMILES for (2-oxochromen-4-yl)methyl 2-methylbutanoate is CCC(C)C(=O)OCc1cc(=O)oc2ccccc12.
What is the InChIKey of (2-oxochromen-4-yl)methyl 2-methylbutanoate?
The InChIKey is MXFJKGILTIRYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-3-10(2)15(17)18-9-11-8-14(16)19-13-7-5-4-6-12(11)13/h4-8,10H,3,9H2,1-2H3.
What are the key properties of (2-oxochromen-4-yl)methyl 2-methylbutanoate?
(2-oxochromen-4-yl)methyl 2-methylbutanoate has a molecular weight of 260.29 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-4-yl)methyl 2-methylbutanoate is sourced from PubChem (CID 170264587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).