propyl 3,4-dihydroxy-5-propoxybenzoate

C13H18O5 — CID 123862467

IUPACpropyl 3,4-dihydroxy-5-propoxybenzoate
SMILESCCCOC(=O)c1cc(O)c(O)c(OCCC)c1
InChIInChI=1S/C13H18O5/c1-3-5-17-11-8-9(7-10(14)12(11)15)13(16)18-6-4-2/h7-8,14-15H,3-6H2,1-2H3
InChIKeySYRNQOGNUGTIDQ-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.45
Rot. Bonds6

About propyl 3,4-dihydroxy-5-propoxybenzoate

propyl 3,4-dihydroxy-5-propoxybenzoate (PubChem CID 123862467) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is propyl 3,4-dihydroxy-5-propoxybenzoate.

Molecular Properties

Compound Namepropyl 3,4-dihydroxy-5-propoxybenzoate
PubChem CID123862467
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namepropyl 3,4-dihydroxy-5-propoxybenzoate
SMILESCCCOC(=O)c1cc(O)c(O)c(OCCC)c1
InChIInChI=1S/C13H18O5/c1-3-5-17-11-8-9(7-10(14)12(11)15)13(16)18-6-4-2/h7-8,14-15H,3-6H2,1-2H3
InChIKeySYRNQOGNUGTIDQ-UHFFFAOYSA-N
XLogP2.45
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propyl 3,4,5-trihydroxybenzoate
CID 4947
sodium;hydride;propyl 3,4,5-trihydroxybenzoate
CID 173298616
(3-oxo-3-propoxypropyl) 3,4,5-trihydroxybenzoate
CID 87294959
prop-2-enoic acid;propyl 3,4,5-trihydroxybenzoate
CID 174655836
propyl 4-hydroxy-3,5-dimethylbenzoate
CID 70849133
nonacosyl 3,4,5-trihydroxybenzoate
CID 155658410
ethyl 3,4,5-tridodecoxybenzoate;ethyl 3,4,5-trihydroxybenzoate
CID 159904194
propyl 3,4,5-trifluorobenzoate
CID 63186256
dodecyl 3-dodecanoyloxy-4,5-dihydroxybenzoate
CID 86082975
6-(3,4,5-trihydroxybenzoyl)oxyhexyl 3,4,5-trihydroxybenzoate
CID 22895394
dipropyl 5-aminobenzene-1,3-dicarboxylate
CID 71344952
ethyl 4-(4-fluorophenyl)-3-hydroxy-5-propoxybenzoate
CID 90424026

Frequently Asked Questions

What is the IUPAC name of propyl 3,4-dihydroxy-5-propoxybenzoate?
The IUPAC name of propyl 3,4-dihydroxy-5-propoxybenzoate (CID 123862467) is propyl 3,4-dihydroxy-5-propoxybenzoate.
What is the SMILES notation for propyl 3,4-dihydroxy-5-propoxybenzoate?
The canonical SMILES for propyl 3,4-dihydroxy-5-propoxybenzoate is CCCOC(=O)c1cc(O)c(O)c(OCCC)c1.
What is the InChIKey of propyl 3,4-dihydroxy-5-propoxybenzoate?
The InChIKey is SYRNQOGNUGTIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-3-5-17-11-8-9(7-10(14)12(11)15)13(16)18-6-4-2/h7-8,14-15H,3-6H2,1-2H3.
What are the key properties of propyl 3,4-dihydroxy-5-propoxybenzoate?
propyl 3,4-dihydroxy-5-propoxybenzoate has a molecular weight of 254.28 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3,4-dihydroxy-5-propoxybenzoate is sourced from PubChem (CID 123862467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).