[(E)-undec-2-enyl] 3,4,5-trihydroxybenzoate

C18H26O5 — CID 24953498

IUPAC[(E)-undec-2-enyl] 3,4,5-trihydroxybenzoate
SMILESCCCCCCCC/C=C/COC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C18H26O5/c1-2-3-4-5-6-7-8-9-10-11-23-18(22)14-12-15(19)17(21)16(20)13-14/h9-10,12-13,19-21H,2-8,11H2,1H3/b10-9+
InChIKeyNZOBNEGADCXYMG-MDZDMXLPSA-N
MW322.40 g/mol
LogP4.27
Rot. Bonds10

About [(E)-undec-2-enyl] 3,4,5-trihydroxybenzoate

[(E)-undec-2-enyl] 3,4,5-trihydroxybenzoate (PubChem CID 24953498) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is [(E)-undec-2-enyl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[(E)-undec-2-enyl] 3,4,5-trihydroxybenzoate
PubChem CID24953498
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name[(E)-undec-2-enyl] 3,4,5-trihydroxybenzoate
SMILESCCCCCCCC/C=C/COC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C18H26O5/c1-2-3-4-5-6-7-8-9-10-11-23-18(22)14-12-15(19)17(21)16(20)13-14/h9-10,12-13,19-21H,2-8,11H2,1H3/b10-9+
InChIKeyNZOBNEGADCXYMG-MDZDMXLPSA-N
XLogP4.27
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 54.27
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

non-2-enyl 3,4,5-trihydroxybenzoate
CID 90904122
oct-2-enyl 3,4,5-trihydroxybenzoate
CID 91144663
[(E)-non-2-enyl] 4-hydroxybenzoate
CID 101322245
[(E)-heptadec-2-enyl] 4-hydroxybenzoate
CID 101322335
tris((Z)-octadec-9-enoic acid);(3,4,5-trihydroxybenzoyl) 3,4,5-trihydroxybenzoate
CID 175867698
nonacosyl 3,4,5-trihydroxybenzoate
CID 155658410
4-O-[(E)-dodec-2-enyl] 1-O-nonyl benzene-1,4-dicarboxylate
CID 91740438
[(1E,3E)-nona-1,3-dienyl] 3,4,5-trihydroxybenzoate
CID 87719994
[(E)-undec-2-enyl] 3-methylbenzoate
CID 5353078
dodecan-1-ol;dodecyl 3,4,5-trihydroxybenzoate
CID 142060998
hexa-2,4-dienyl 3,4,5-trihydroxybenzoate
CID 91200683
[(E)-octadec-6-enyl] 4-hydroxybenzoate
CID 101322355

Frequently Asked Questions

What is the IUPAC name of [(E)-undec-2-enyl] 3,4,5-trihydroxybenzoate?
The IUPAC name of [(E)-undec-2-enyl] 3,4,5-trihydroxybenzoate (CID 24953498) is [(E)-undec-2-enyl] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [(E)-undec-2-enyl] 3,4,5-trihydroxybenzoate?
The canonical SMILES for [(E)-undec-2-enyl] 3,4,5-trihydroxybenzoate is CCCCCCCC/C=C/COC(=O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of [(E)-undec-2-enyl] 3,4,5-trihydroxybenzoate?
The InChIKey is NZOBNEGADCXYMG-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H26O5/c1-2-3-4-5-6-7-8-9-10-11-23-18(22)14-12-15(19)17(21)16(20)13-14/h9-10,12-13,19-21H,2-8,11H2,1H3/b10-9+.
What are the key properties of [(E)-undec-2-enyl] 3,4,5-trihydroxybenzoate?
[(E)-undec-2-enyl] 3,4,5-trihydroxybenzoate has a molecular weight of 322.40 g/mol, XLogP of 4.27, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-undec-2-enyl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 24953498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).