dodecyl 3,4,5-trihydroxybenzoate

C19H30O5 — CID 14425

IUPACdodecyl 3,4,5-trihydroxybenzoate
SMILESCCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3
InChIKeyRPWFJAMTCNSJKK-UHFFFAOYSA-N
MW338.44 g/mol
LogP4.88
Rot. Bonds12

About dodecyl 3,4,5-trihydroxybenzoate

dodecyl 3,4,5-trihydroxybenzoate (PubChem CID 14425) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is dodecyl 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Namedodecyl 3,4,5-trihydroxybenzoate
PubChem CID14425
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Namedodecyl 3,4,5-trihydroxybenzoate
SMILESCCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3
InChIKeyRPWFJAMTCNSJKK-UHFFFAOYSA-N
XLogP4.88
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 54.88
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'}

Analyze dodecyl 3,4,5-trihydroxybenzoate 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

Gallic Acid
CID 370
Propyl Gallate
CID 4947
Vanillic Acid
CID 8468
Zeranol
CID 2999413
Zearalenone
CID 5281576
Octyl Gallate
CID 61253
Syringic Acid
CID 10742
Veratric Acid
CID 7121
Chlorogenic Acid
CID 1794427
beta-Zearalanol
CID 65434
3,4,5-Trimethoxybenzoic Acid
CID 8357
Methyl Gallate
CID 7428

Frequently Asked Questions

What is the IUPAC name of dodecyl 3,4,5-trihydroxybenzoate?
The IUPAC name of dodecyl 3,4,5-trihydroxybenzoate (CID 14425) is dodecyl 3,4,5-trihydroxybenzoate.
What is the SMILES notation for dodecyl 3,4,5-trihydroxybenzoate?
The canonical SMILES for dodecyl 3,4,5-trihydroxybenzoate is CCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of dodecyl 3,4,5-trihydroxybenzoate?
The InChIKey is RPWFJAMTCNSJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3.
What are the key properties of dodecyl 3,4,5-trihydroxybenzoate?
dodecyl 3,4,5-trihydroxybenzoate has a molecular weight of 338.44 g/mol, XLogP of 4.88, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 14425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).