4-[(7,8-dimethyl-3,4-dihydro-2H-chromen-2-yl)methoxy]-4-oxobutanoic acid

C16H20O5 — CID 142544135

IUPAC4-[(7,8-dimethyl-3,4-dihydro-2H-chromen-2-yl)methoxy]-4-oxobutanoic acid
SMILESCc1ccc2c(c1C)OC(COC(=O)CCC(=O)O)CC2
InChIInChI=1S/C16H20O5/c1-10-3-4-12-5-6-13(21-16(12)11(10)2)9-20-15(19)8-7-14(17)18/h3-4,13H,5-9H2,1-2H3,(H,17,18)
InChIKeyTZEZONYYABTFHC-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.41
Rot. Bonds5

About 4-[(7,8-dimethyl-3,4-dihydro-2H-chromen-2-yl)methoxy]-4-oxobutanoic acid

4-[(7,8-dimethyl-3,4-dihydro-2H-chromen-2-yl)methoxy]-4-oxobutanoic acid (PubChem CID 142544135) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is 4-[(7,8-dimethyl-3,4-dihydro-2H-chromen-2-yl)methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(7,8-dimethyl-3,4-dihydro-2H-chromen-2-yl)methoxy]-4-oxobutanoic acid
PubChem CID142544135
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name4-[(7,8-dimethyl-3,4-dihydro-2H-chromen-2-yl)methoxy]-4-oxobutanoic acid
SMILESCc1ccc2c(c1C)OC(COC(=O)CCC(=O)O)CC2
InChIInChI=1S/C16H20O5/c1-10-3-4-12-5-6-13(21-16(12)11(10)2)9-20-15(19)8-7-14(17)18/h3-4,13H,5-9H2,1-2H3,(H,17,18)
InChIKeyTZEZONYYABTFHC-UHFFFAOYSA-N
XLogP2.41
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(7,8-dimethyl-3,4-dihydro-2H-chromen-2-yl)methoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[(7,8-dimethyl-3,4-dihydro-2H-chromen-2-yl)methoxy]-4-oxobutanoic acid (CID 142544135) is 4-[(7,8-dimethyl-3,4-dihydro-2H-chromen-2-yl)methoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(7,8-dimethyl-3,4-dihydro-2H-chromen-2-yl)methoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[(7,8-dimethyl-3,4-dihydro-2H-chromen-2-yl)methoxy]-4-oxobutanoic acid is Cc1ccc2c(c1C)OC(COC(=O)CCC(=O)O)CC2.
What is the InChIKey of 4-[(7,8-dimethyl-3,4-dihydro-2H-chromen-2-yl)methoxy]-4-oxobutanoic acid?
The InChIKey is TZEZONYYABTFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5/c1-10-3-4-12-5-6-13(21-16(12)11(10)2)9-20-15(19)8-7-14(17)18/h3-4,13H,5-9H2,1-2H3,(H,17,18).
What are the key properties of 4-[(7,8-dimethyl-3,4-dihydro-2H-chromen-2-yl)methoxy]-4-oxobutanoic acid?
4-[(7,8-dimethyl-3,4-dihydro-2H-chromen-2-yl)methoxy]-4-oxobutanoic acid has a molecular weight of 292.33 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7,8-dimethyl-3,4-dihydro-2H-chromen-2-yl)methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 142544135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).