propyl 2-butyl-3,4,5,6-tetrahydroxybenzoate

C14H20O6 — CID 141351148

IUPACpropyl 2-butyl-3,4,5,6-tetrahydroxybenzoate
SMILESCCCCc1c(O)c(O)c(O)c(O)c1C(=O)OCCC
InChIInChI=1S/C14H20O6/c1-3-5-6-8-9(14(19)20-7-4-2)11(16)13(18)12(17)10(8)15/h15-18H,3-7H2,1-2H3
InChIKeyYQWVHFPPLQRZQV-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.42
Rot. Bonds6

About propyl 2-butyl-3,4,5,6-tetrahydroxybenzoate

propyl 2-butyl-3,4,5,6-tetrahydroxybenzoate (PubChem CID 141351148) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is propyl 2-butyl-3,4,5,6-tetrahydroxybenzoate.

Molecular Properties

Compound Namepropyl 2-butyl-3,4,5,6-tetrahydroxybenzoate
PubChem CID141351148
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Namepropyl 2-butyl-3,4,5,6-tetrahydroxybenzoate
SMILESCCCCc1c(O)c(O)c(O)c(O)c1C(=O)OCCC
InChIInChI=1S/C14H20O6/c1-3-5-6-8-9(14(19)20-7-4-2)11(16)13(18)12(17)10(8)15/h15-18H,3-7H2,1-2H3
InChIKeyYQWVHFPPLQRZQV-UHFFFAOYSA-N
XLogP2.42
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze propyl 2-butyl-3,4,5,6-tetrahydroxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dipropyl 5-amino-2-hydroxy-4,6-dimethylbenzene-1,3-dicarboxylate
CID 56971607
dibutyl 5-hydroxy-2,4,6-trimethylbenzene-1,3-dicarboxylate
CID 143850417
dibutyl 5-hydroxy-2,4,6-triiodobenzene-1,3-dicarboxylate
CID 59638639
ethyl 3-butyl-5-(2-chloroethyl)-2-hydroxy-4,6-dimethylbenzoate
CID 11162762
dipentyl 3,4,5,6-tetramethylbenzene-1,2-dicarboxylate
CID 122444784
3,4-dibutyl-2-hexoxy-5,6-dihydroxybenzoic acid
CID 87859140
4,5-didecyl-2,3-dihydroxy-6-propoxybenzoic acid
CID 87859114
2,3,4,5-tetrahydroxy-6-propylbenzoic acid
CID 90254903
hexyl 2,3-dihydroxy-4,5,6-triiodobenzoate
CID 140500004
propyl 4-hydroxy-3,5-dimethylbenzoate
CID 70849133
3-butyl-6-ethyl-4-propylbenzene-1,2-diol
CID 87876350
2-butyl-3-hydroxycycloprop-2-en-1-one
CID 59755512

Frequently Asked Questions

What is the IUPAC name of propyl 2-butyl-3,4,5,6-tetrahydroxybenzoate?
The IUPAC name of propyl 2-butyl-3,4,5,6-tetrahydroxybenzoate (CID 141351148) is propyl 2-butyl-3,4,5,6-tetrahydroxybenzoate.
What is the SMILES notation for propyl 2-butyl-3,4,5,6-tetrahydroxybenzoate?
The canonical SMILES for propyl 2-butyl-3,4,5,6-tetrahydroxybenzoate is CCCCc1c(O)c(O)c(O)c(O)c1C(=O)OCCC.
What is the InChIKey of propyl 2-butyl-3,4,5,6-tetrahydroxybenzoate?
The InChIKey is YQWVHFPPLQRZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O6/c1-3-5-6-8-9(14(19)20-7-4-2)11(16)13(18)12(17)10(8)15/h15-18H,3-7H2,1-2H3.
What are the key properties of propyl 2-butyl-3,4,5,6-tetrahydroxybenzoate?
propyl 2-butyl-3,4,5,6-tetrahydroxybenzoate has a molecular weight of 284.31 g/mol, XLogP of 2.42, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-butyl-3,4,5,6-tetrahydroxybenzoate is sourced from PubChem (CID 141351148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).