pentyl 4-(3,4-dihydroxyphenyl)-4-oxobutanoate

C15H20O5 — CID 148560327

IUPACpentyl 4-(3,4-dihydroxyphenyl)-4-oxobutanoate
SMILESCCCCCOC(=O)CCC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C15H20O5/c1-2-3-4-9-20-15(19)8-7-12(16)11-5-6-13(17)14(18)10-11/h5-6,10,17-18H,2-4,7-9H2,1H3
InChIKeyMUWIFDPCUVTTPP-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.79
Rot. Bonds8

About pentyl 4-(3,4-dihydroxyphenyl)-4-oxobutanoate

pentyl 4-(3,4-dihydroxyphenyl)-4-oxobutanoate (PubChem CID 148560327) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is pentyl 4-(3,4-dihydroxyphenyl)-4-oxobutanoate.

Molecular Properties

Compound Namepentyl 4-(3,4-dihydroxyphenyl)-4-oxobutanoate
PubChem CID148560327
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Namepentyl 4-(3,4-dihydroxyphenyl)-4-oxobutanoate
SMILESCCCCCOC(=O)CCC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C15H20O5/c1-2-3-4-9-20-15(19)8-7-12(16)11-5-6-13(17)14(18)10-11/h5-6,10,17-18H,2-4,7-9H2,1H3
InChIKeyMUWIFDPCUVTTPP-UHFFFAOYSA-N
XLogP2.79
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.79
H-Bond Donors ≤ 52
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'}

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Related Compounds

decyl 3,4-dihydroxybenzoate
CID 10063047
hexyl 4-oxo-4-phenylbutanoate
CID 12510433
butyl 4-oxo-4-(4-propoxyphenyl)butanoate
CID 60731121
butyl 4-(4-methoxy-3-methylphenyl)-4-oxobutanoate
CID 62131722
butyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 60731120
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
propyl 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 54943270
ethyl 4-(3-ethoxy-4-hydroxyphenyl)-4-oxobutanoate
CID 103601084
1-(3,4-dihydroxyphenyl)-2-(2-octoxyethylamino)ethanone
CID 3026300
1-(3,4-dihydroxyphenyl)-2-(3-octoxypropylamino)ethanone
CID 3026301

Frequently Asked Questions

What is the IUPAC name of pentyl 4-(3,4-dihydroxyphenyl)-4-oxobutanoate?
The IUPAC name of pentyl 4-(3,4-dihydroxyphenyl)-4-oxobutanoate (CID 148560327) is pentyl 4-(3,4-dihydroxyphenyl)-4-oxobutanoate.
What is the SMILES notation for pentyl 4-(3,4-dihydroxyphenyl)-4-oxobutanoate?
The canonical SMILES for pentyl 4-(3,4-dihydroxyphenyl)-4-oxobutanoate is CCCCCOC(=O)CCC(=O)c1ccc(O)c(O)c1.
What is the InChIKey of pentyl 4-(3,4-dihydroxyphenyl)-4-oxobutanoate?
The InChIKey is MUWIFDPCUVTTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-2-3-4-9-20-15(19)8-7-12(16)11-5-6-13(17)14(18)10-11/h5-6,10,17-18H,2-4,7-9H2,1H3.
What are the key properties of pentyl 4-(3,4-dihydroxyphenyl)-4-oxobutanoate?
pentyl 4-(3,4-dihydroxyphenyl)-4-oxobutanoate has a molecular weight of 280.32 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-(3,4-dihydroxyphenyl)-4-oxobutanoate is sourced from PubChem (CID 148560327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).