methyl 2-(4-oxo-2-propan-2-yl-2,3-dihydrochromen-6-yl)propanoate

C16H20O4 — CID 21322002

IUPACmethyl 2-(4-oxo-2-propan-2-yl-2,3-dihydrochromen-6-yl)propanoate
SMILESCOC(=O)C(C)c1ccc2c(c1)C(=O)CC(C(C)C)O2
InChIInChI=1S/C16H20O4/c1-9(2)15-8-13(17)12-7-11(5-6-14(12)20-15)10(3)16(18)19-4/h5-7,9-10,15H,8H2,1-4H3
InChIKeyXHEJLYJUMDXJAJ-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.95
Rot. Bonds3

About methyl 2-(4-oxo-2-propan-2-yl-2,3-dihydrochromen-6-yl)propanoate

methyl 2-(4-oxo-2-propan-2-yl-2,3-dihydrochromen-6-yl)propanoate (PubChem CID 21322002) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is methyl 2-(4-oxo-2-propan-2-yl-2,3-dihydrochromen-6-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(4-oxo-2-propan-2-yl-2,3-dihydrochromen-6-yl)propanoate
PubChem CID21322002
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Namemethyl 2-(4-oxo-2-propan-2-yl-2,3-dihydrochromen-6-yl)propanoate
SMILESCOC(=O)C(C)c1ccc2c(c1)C(=O)CC(C(C)C)O2
InChIInChI=1S/C16H20O4/c1-9(2)15-8-13(17)12-7-11(5-6-14(12)20-15)10(3)16(18)19-4/h5-7,9-10,15H,8H2,1-4H3
InChIKeyXHEJLYJUMDXJAJ-UHFFFAOYSA-N
XLogP2.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-oxo-2-propan-2-yl-2,3-dihydrochromen-6-yl)propanoate?
The IUPAC name of methyl 2-(4-oxo-2-propan-2-yl-2,3-dihydrochromen-6-yl)propanoate (CID 21322002) is methyl 2-(4-oxo-2-propan-2-yl-2,3-dihydrochromen-6-yl)propanoate.
What is the SMILES notation for methyl 2-(4-oxo-2-propan-2-yl-2,3-dihydrochromen-6-yl)propanoate?
The canonical SMILES for methyl 2-(4-oxo-2-propan-2-yl-2,3-dihydrochromen-6-yl)propanoate is COC(=O)C(C)c1ccc2c(c1)C(=O)CC(C(C)C)O2.
What is the InChIKey of methyl 2-(4-oxo-2-propan-2-yl-2,3-dihydrochromen-6-yl)propanoate?
The InChIKey is XHEJLYJUMDXJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-9(2)15-8-13(17)12-7-11(5-6-14(12)20-15)10(3)16(18)19-4/h5-7,9-10,15H,8H2,1-4H3.
What are the key properties of methyl 2-(4-oxo-2-propan-2-yl-2,3-dihydrochromen-6-yl)propanoate?
methyl 2-(4-oxo-2-propan-2-yl-2,3-dihydrochromen-6-yl)propanoate has a molecular weight of 276.33 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-oxo-2-propan-2-yl-2,3-dihydrochromen-6-yl)propanoate is sourced from PubChem (CID 21322002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).