4-[(4-oxo-2,3-dihydrochromen-7-yl)oxy]butanoic acid

C13H14O5 — CID 142606333

IUPAC4-[(4-oxo-2,3-dihydrochromen-7-yl)oxy]butanoic acid
SMILESO=C(O)CCCOc1ccc2c(c1)OCCC2=O
InChIInChI=1S/C13H14O5/c14-11-5-7-18-12-8-9(3-4-10(11)12)17-6-1-2-13(15)16/h3-4,8H,1-2,5-7H2,(H,15,16)
InChIKeyLHVHKKHRNQMTIK-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.90
Rot. Bonds5

About 4-[(4-oxo-2,3-dihydrochromen-7-yl)oxy]butanoic acid

4-[(4-oxo-2,3-dihydrochromen-7-yl)oxy]butanoic acid (PubChem CID 142606333) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is 4-[(4-oxo-2,3-dihydrochromen-7-yl)oxy]butanoic acid.

Molecular Properties

Compound Name4-[(4-oxo-2,3-dihydrochromen-7-yl)oxy]butanoic acid
PubChem CID142606333
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name4-[(4-oxo-2,3-dihydrochromen-7-yl)oxy]butanoic acid
SMILESO=C(O)CCCOc1ccc2c(c1)OCCC2=O
InChIInChI=1S/C13H14O5/c14-11-5-7-18-12-8-9(3-4-10(11)12)17-6-1-2-13(15)16/h3-4,8H,1-2,5-7H2,(H,15,16)
InChIKeyLHVHKKHRNQMTIK-UHFFFAOYSA-N
XLogP1.90
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-oxo-2,3-dihydrochromen-7-yl)oxy]butanoic acid?
The IUPAC name of 4-[(4-oxo-2,3-dihydrochromen-7-yl)oxy]butanoic acid (CID 142606333) is 4-[(4-oxo-2,3-dihydrochromen-7-yl)oxy]butanoic acid.
What is the SMILES notation for 4-[(4-oxo-2,3-dihydrochromen-7-yl)oxy]butanoic acid?
The canonical SMILES for 4-[(4-oxo-2,3-dihydrochromen-7-yl)oxy]butanoic acid is O=C(O)CCCOc1ccc2c(c1)OCCC2=O.
What is the InChIKey of 4-[(4-oxo-2,3-dihydrochromen-7-yl)oxy]butanoic acid?
The InChIKey is LHVHKKHRNQMTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c14-11-5-7-18-12-8-9(3-4-10(11)12)17-6-1-2-13(15)16/h3-4,8H,1-2,5-7H2,(H,15,16).
What are the key properties of 4-[(4-oxo-2,3-dihydrochromen-7-yl)oxy]butanoic acid?
4-[(4-oxo-2,3-dihydrochromen-7-yl)oxy]butanoic acid has a molecular weight of 250.25 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-oxo-2,3-dihydrochromen-7-yl)oxy]butanoic acid is sourced from PubChem (CID 142606333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).