1-(3,4-dihydroxyphenyl)-5-(4-hydroxybut-2-enoxy)pentan-1-one

C15H20O5 — CID 57037088

IUPAC1-(3,4-dihydroxyphenyl)-5-(4-hydroxybut-2-enoxy)pentan-1-one
SMILESO=C(CCCCOCC=CCO)c1ccc(O)c(O)c1
InChIInChI=1S/C15H20O5/c16-8-2-4-10-20-9-3-1-5-13(17)12-6-7-14(18)15(19)11-12/h2,4,6-7,11,16,18-19H,1,3,5,8-10H2
InChIKeyOSOVYQJSXLDUGT-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.02
Rot. Bonds9

About 1-(3,4-dihydroxyphenyl)-5-(4-hydroxybut-2-enoxy)pentan-1-one

1-(3,4-dihydroxyphenyl)-5-(4-hydroxybut-2-enoxy)pentan-1-one (PubChem CID 57037088) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-5-(4-hydroxybut-2-enoxy)pentan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-5-(4-hydroxybut-2-enoxy)pentan-1-one
PubChem CID57037088
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name1-(3,4-dihydroxyphenyl)-5-(4-hydroxybut-2-enoxy)pentan-1-one
SMILESO=C(CCCCOCC=CCO)c1ccc(O)c(O)c1
InChIInChI=1S/C15H20O5/c16-8-2-4-10-20-9-3-1-5-13(17)12-6-7-14(18)15(19)11-12/h2,4,6-7,11,16,18-19H,1,3,5,8-10H2
InChIKeyOSOVYQJSXLDUGT-UHFFFAOYSA-N
XLogP2.02
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydroxyphenyl)-3-hydroxypropan-1-one
CID 57446925
pentyl 4-(3,4-dihydroxyphenyl)-4-oxobutanoate
CID 148560327
1-(3,4-dihydroxyphenyl)-2-(2-octoxyethylamino)ethanone
CID 3026300
1-(3,4-dihydroxyphenyl)-2-(3-octoxypropylamino)ethanone
CID 3026301
10-hydroxydecyl 3,4-dihydroxybenzoate
CID 176884510
1-(3,4-dihydroxyphenyl)-2-sulfanylethanone
CID 168916291
[2-(3,4-dihydroxyphenyl)-2-oxoethyl]azanium
CID 168916285
[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylazanium
CID 4866773
1-(3,4-dichlorophenyl)-5-(2-methoxyethoxy)pentan-1-one
CID 70626550
2-(but-1-enylamino)-1-(3,4-dihydroxyphenyl)ethanone
CID 67924408
1-(4-hydroxy-3-methoxyphenyl)nonadec-10-en-1-one
CID 68578323
benzene;3,4-dihydroxybenzoic acid
CID 175073097

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-5-(4-hydroxybut-2-enoxy)pentan-1-one?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-5-(4-hydroxybut-2-enoxy)pentan-1-one (CID 57037088) is 1-(3,4-dihydroxyphenyl)-5-(4-hydroxybut-2-enoxy)pentan-1-one.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-5-(4-hydroxybut-2-enoxy)pentan-1-one?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-5-(4-hydroxybut-2-enoxy)pentan-1-one is O=C(CCCCOCC=CCO)c1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-5-(4-hydroxybut-2-enoxy)pentan-1-one?
The InChIKey is OSOVYQJSXLDUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c16-8-2-4-10-20-9-3-1-5-13(17)12-6-7-14(18)15(19)11-12/h2,4,6-7,11,16,18-19H,1,3,5,8-10H2.
What are the key properties of 1-(3,4-dihydroxyphenyl)-5-(4-hydroxybut-2-enoxy)pentan-1-one?
1-(3,4-dihydroxyphenyl)-5-(4-hydroxybut-2-enoxy)pentan-1-one has a molecular weight of 280.32 g/mol, XLogP of 2.02, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-5-(4-hydroxybut-2-enoxy)pentan-1-one is sourced from PubChem (CID 57037088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).