2-[2-[5-(3,4-dihydroxyphenyl)-2-oxopentoxy]ethoxy]acetic acid

C15H20O7 — CID 159921575

IUPAC2-[2-[5-(3,4-dihydroxyphenyl)-2-oxopentoxy]ethoxy]acetic acid
SMILESO=C(O)COCCOCC(=O)CCCc1ccc(O)c(O)c1
InChIInChI=1S/C15H20O7/c16-12(9-21-6-7-22-10-15(19)20)3-1-2-11-4-5-13(17)14(18)8-11/h4-5,8,17-18H,1-3,6-7,9-10H2,(H,19,20)
InChIKeyNYLSPFKYSLCPJM-UHFFFAOYSA-N
MW312.32 g/mol
LogP1.11
Rot. Bonds11

About 2-[2-[5-(3,4-dihydroxyphenyl)-2-oxopentoxy]ethoxy]acetic acid

2-[2-[5-(3,4-dihydroxyphenyl)-2-oxopentoxy]ethoxy]acetic acid (PubChem CID 159921575) has the molecular formula C15H20O7 and a molecular weight of 312.32 g/mol. Its IUPAC name is 2-[2-[5-(3,4-dihydroxyphenyl)-2-oxopentoxy]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[5-(3,4-dihydroxyphenyl)-2-oxopentoxy]ethoxy]acetic acid
PubChem CID159921575
Molecular FormulaC15H20O7
Molecular Weight312.32 g/mol
Exact Mass312.12
IUPAC Name2-[2-[5-(3,4-dihydroxyphenyl)-2-oxopentoxy]ethoxy]acetic acid
SMILESO=C(O)COCCOCC(=O)CCCc1ccc(O)c(O)c1
InChIInChI=1S/C15H20O7/c16-12(9-21-6-7-22-10-15(19)20)3-1-2-11-4-5-13(17)14(18)8-11/h4-5,8,17-18H,1-3,6-7,9-10H2,(H,19,20)
InChIKeyNYLSPFKYSLCPJM-UHFFFAOYSA-N
XLogP1.11
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 2-[2-[5-(3,4-dihydroxyphenyl)-2-oxopentoxy]ethoxy]acetic acid with MolForge

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Related Compounds

5-(3,4-dimethylphenyl)-1-(2-propoxyethoxy)pentan-2-one
CID 126752163
2-(3,4-dihydroxyphenyl)ethyl hydrogen carbonate
CID 163076711
3-(3,4-dihydroxyphenyl)propanethioic S-acid
CID 145421410
2-[3-(3,4-dihydroxyphenyl)propylsulfanyl]acetic acid
CID 163273899
13-(3-hydroxy-4-methylphenyl)-10-oxotridecanoic acid
CID 158929956
4-(3-tert-butyl-4-hydroxyphenyl)butanoic acid
CID 19087131
1-(3,4-dihydroxyphenyl)decan-3-one;bis(1-(3,4-dihydroxyphenyl)dodecan-3-one);1-(3,4-dihydroxyphenyl)tetradecan-3-one;1-(3,4-dihydroxyphenyl)tridecan-3-one;1-(3,4-dihydroxyphenyl)undecan-3-one
CID 162134258
1-(3,4-dihydroxyphenyl)decan-3-one;bis(1-(3,4-dihydroxyphenyl)dodecan-3-one);1-(3,4-dihydroxyphenyl)hexadecan-3-one;1-(3,4-dihydroxyphenyl)tetradecan-3-one;1-(3,4-dihydroxyphenyl)tridecan-3-one;1-(3,4-dihydroxyphenyl)undecan-3-one
CID 160770404
4-(4-phenylbutyl)benzene-1,2-diol
CID 15135539
2-(4-phenylbutoxy)acetic acid
CID 24769508
1-(3,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)pentan-3-one
CID 56847287
1-(3,4-dihydroxyphenyl)pentan-3-one
CID 145234678

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(3,4-dihydroxyphenyl)-2-oxopentoxy]ethoxy]acetic acid?
The IUPAC name of 2-[2-[5-(3,4-dihydroxyphenyl)-2-oxopentoxy]ethoxy]acetic acid (CID 159921575) is 2-[2-[5-(3,4-dihydroxyphenyl)-2-oxopentoxy]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[5-(3,4-dihydroxyphenyl)-2-oxopentoxy]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[5-(3,4-dihydroxyphenyl)-2-oxopentoxy]ethoxy]acetic acid is O=C(O)COCCOCC(=O)CCCc1ccc(O)c(O)c1.
What is the InChIKey of 2-[2-[5-(3,4-dihydroxyphenyl)-2-oxopentoxy]ethoxy]acetic acid?
The InChIKey is NYLSPFKYSLCPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O7/c16-12(9-21-6-7-22-10-15(19)20)3-1-2-11-4-5-13(17)14(18)8-11/h4-5,8,17-18H,1-3,6-7,9-10H2,(H,19,20).
What are the key properties of 2-[2-[5-(3,4-dihydroxyphenyl)-2-oxopentoxy]ethoxy]acetic acid?
2-[2-[5-(3,4-dihydroxyphenyl)-2-oxopentoxy]ethoxy]acetic acid has a molecular weight of 312.32 g/mol, XLogP of 1.11, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(3,4-dihydroxyphenyl)-2-oxopentoxy]ethoxy]acetic acid is sourced from PubChem (CID 159921575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).