4-oxo-4-(4-propoxycarbonylphenoxy)butanoic acid

C14H16O6 — CID 88551533

IUPAC4-oxo-4-(4-propoxycarbonylphenoxy)butanoic acid
SMILESCCCOC(=O)c1ccc(OC(=O)CCC(=O)O)cc1
InChIInChI=1S/C14H16O6/c1-2-9-19-14(18)10-3-5-11(6-4-10)20-13(17)8-7-12(15)16/h3-6H,2,7-9H2,1H3,(H,15,16)
InChIKeyPCYVAXTWHVILID-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.02
Rot. Bonds7

About 4-oxo-4-(4-propoxycarbonylphenoxy)butanoic acid

4-oxo-4-(4-propoxycarbonylphenoxy)butanoic acid (PubChem CID 88551533) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is 4-oxo-4-(4-propoxycarbonylphenoxy)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(4-propoxycarbonylphenoxy)butanoic acid
PubChem CID88551533
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Name4-oxo-4-(4-propoxycarbonylphenoxy)butanoic acid
SMILESCCCOC(=O)c1ccc(OC(=O)CCC(=O)O)cc1
InChIInChI=1S/C14H16O6/c1-2-9-19-14(18)10-3-5-11(6-4-10)20-13(17)8-7-12(15)16/h3-6H,2,7-9H2,1H3,(H,15,16)
InChIKeyPCYVAXTWHVILID-UHFFFAOYSA-N
XLogP2.02
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-carbamoylphenoxy)-4-oxobutanoic acid
CID 141195001
4-(3-carboxypropanoyloxy)benzoic acid
CID 71361124
(4-propoxycarbonylphenyl) 4-propylbenzoate
CID 54267228
(4-propoxycarbonylphenyl) 4-tert-butylbenzoate
CID 4941842
propyl 4-butoxybenzoate
CID 43389566
4-O-(4-bromophenyl) 1-O-propyl butanedioate
CID 91702581
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
diphenyl-(4-propoxycarbonylphenyl)sulfanium
CID 164747685
4-(4-pentoxybenzoyl)oxybutanoic acid
CID 126733134
4-O-(2-methoxyethyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730612
propyl 4-hydroxybenzoate
CID 66683808
4-oxo-4-[4-(4-prop-2-enoxybenzoyl)oxyphenoxy]butanoic acid
CID 19348973

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(4-propoxycarbonylphenoxy)butanoic acid?
The IUPAC name of 4-oxo-4-(4-propoxycarbonylphenoxy)butanoic acid (CID 88551533) is 4-oxo-4-(4-propoxycarbonylphenoxy)butanoic acid.
What is the SMILES notation for 4-oxo-4-(4-propoxycarbonylphenoxy)butanoic acid?
The canonical SMILES for 4-oxo-4-(4-propoxycarbonylphenoxy)butanoic acid is CCCOC(=O)c1ccc(OC(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-oxo-4-(4-propoxycarbonylphenoxy)butanoic acid?
The InChIKey is PCYVAXTWHVILID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O6/c1-2-9-19-14(18)10-3-5-11(6-4-10)20-13(17)8-7-12(15)16/h3-6H,2,7-9H2,1H3,(H,15,16).
What are the key properties of 4-oxo-4-(4-propoxycarbonylphenoxy)butanoic acid?
4-oxo-4-(4-propoxycarbonylphenoxy)butanoic acid has a molecular weight of 280.28 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(4-propoxycarbonylphenoxy)butanoic acid is sourced from PubChem (CID 88551533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).