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'}

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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).