(3-oxo-3-propoxypropyl) 3,4,5-trihydroxybenzoate

C13H16O7 — CID 87294959

IUPAC(3-oxo-3-propoxypropyl) 3,4,5-trihydroxybenzoate
SMILESCCCOC(=O)CCOC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C13H16O7/c1-2-4-19-11(16)3-5-20-13(18)8-6-9(14)12(17)10(15)7-8/h6-7,14-15,17H,2-5H2,1H3
InChIKeyVXJHCHRPRDOAHD-UHFFFAOYSA-N
MW284.26 g/mol
LogP1.30
Rot. Bonds6

About (3-oxo-3-propoxypropyl) 3,4,5-trihydroxybenzoate

(3-oxo-3-propoxypropyl) 3,4,5-trihydroxybenzoate (PubChem CID 87294959) has the molecular formula C13H16O7 and a molecular weight of 284.26 g/mol. Its IUPAC name is (3-oxo-3-propoxypropyl) 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name(3-oxo-3-propoxypropyl) 3,4,5-trihydroxybenzoate
PubChem CID87294959
Molecular FormulaC13H16O7
Molecular Weight284.26 g/mol
Exact Mass284.09
IUPAC Name(3-oxo-3-propoxypropyl) 3,4,5-trihydroxybenzoate
SMILESCCCOC(=O)CCOC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C13H16O7/c1-2-4-19-11(16)3-5-20-13(18)8-6-9(14)12(17)10(15)7-8/h6-7,14-15,17H,2-5H2,1H3
InChIKeyVXJHCHRPRDOAHD-UHFFFAOYSA-N
XLogP1.30
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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
propyl 3,4-dihydroxy-5-propoxybenzoate
CID 123862467
prop-2-enoic acid;propyl 3,4,5-trihydroxybenzoate
CID 174655836
nonacosyl 3,4,5-trihydroxybenzoate
CID 155658410
propyl 4-hydroxy-3,5-dimethylbenzoate
CID 70849133
6-(3,4,5-trihydroxybenzoyl)oxyhexyl 3,4,5-trihydroxybenzoate
CID 22895394
dodecan-1-ol;dodecyl 3,4,5-trihydroxybenzoate
CID 142060998
docosyl 3,4,5-trihydroxybenzoate;iron;octadecanoic acid
CID 88631477
docosyl 3,4,5-trihydroxybenzoate;iron(2+);bis(octadecanoate)
CID 173397250
3-hydroxybutyl 3,4,5-trihydroxybenzoate
CID 164521131
propyl 3,4,5-trifluorobenzoate
CID 63186256

Frequently Asked Questions

What is the IUPAC name of (3-oxo-3-propoxypropyl) 3,4,5-trihydroxybenzoate?
The IUPAC name of (3-oxo-3-propoxypropyl) 3,4,5-trihydroxybenzoate (CID 87294959) is (3-oxo-3-propoxypropyl) 3,4,5-trihydroxybenzoate.
What is the SMILES notation for (3-oxo-3-propoxypropyl) 3,4,5-trihydroxybenzoate?
The canonical SMILES for (3-oxo-3-propoxypropyl) 3,4,5-trihydroxybenzoate is CCCOC(=O)CCOC(=O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of (3-oxo-3-propoxypropyl) 3,4,5-trihydroxybenzoate?
The InChIKey is VXJHCHRPRDOAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O7/c1-2-4-19-11(16)3-5-20-13(18)8-6-9(14)12(17)10(15)7-8/h6-7,14-15,17H,2-5H2,1H3.
What are the key properties of (3-oxo-3-propoxypropyl) 3,4,5-trihydroxybenzoate?
(3-oxo-3-propoxypropyl) 3,4,5-trihydroxybenzoate has a molecular weight of 284.26 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-3-propoxypropyl) 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 87294959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).