methyl 4-(4-oxochromen-3-yl)butanoate

C14H14O4 — CID 14844821

IUPACmethyl 4-(4-oxochromen-3-yl)butanoate
SMILESCOC(=O)CCCc1coc2ccccc2c1=O
InChIInChI=1S/C14H14O4/c1-17-13(15)8-4-5-10-9-18-12-7-3-2-6-11(12)14(10)16/h2-3,6-7,9H,4-5,8H2,1H3
InChIKeyLRBSYTAEJSQZEG-UHFFFAOYSA-N
MW246.26 g/mol
LogP2.29
Rot. Bonds4

About methyl 4-(4-oxochromen-3-yl)butanoate

methyl 4-(4-oxochromen-3-yl)butanoate (PubChem CID 14844821) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is methyl 4-(4-oxochromen-3-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(4-oxochromen-3-yl)butanoate
PubChem CID14844821
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Namemethyl 4-(4-oxochromen-3-yl)butanoate
SMILESCOC(=O)CCCc1coc2ccccc2c1=O
InChIInChI=1S/C14H14O4/c1-17-13(15)8-4-5-10-9-18-12-7-3-2-6-11(12)14(10)16/h2-3,6-7,9H,4-5,8H2,1H3
InChIKeyLRBSYTAEJSQZEG-UHFFFAOYSA-N
XLogP2.29
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-oxochromen-3-yl)butanoate?
The IUPAC name of methyl 4-(4-oxochromen-3-yl)butanoate (CID 14844821) is methyl 4-(4-oxochromen-3-yl)butanoate.
What is the SMILES notation for methyl 4-(4-oxochromen-3-yl)butanoate?
The canonical SMILES for methyl 4-(4-oxochromen-3-yl)butanoate is COC(=O)CCCc1coc2ccccc2c1=O.
What is the InChIKey of methyl 4-(4-oxochromen-3-yl)butanoate?
The InChIKey is LRBSYTAEJSQZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-17-13(15)8-4-5-10-9-18-12-7-3-2-6-11(12)14(10)16/h2-3,6-7,9H,4-5,8H2,1H3.
What are the key properties of methyl 4-(4-oxochromen-3-yl)butanoate?
methyl 4-(4-oxochromen-3-yl)butanoate has a molecular weight of 246.26 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-oxochromen-3-yl)butanoate is sourced from PubChem (CID 14844821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).