non-2-enyl 3,4,5-trihydroxybenzoate

C16H22O5 — CID 90904122

IUPACnon-2-enyl 3,4,5-trihydroxybenzoate
SMILESCCCCCCC=CCOC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C16H22O5/c1-2-3-4-5-6-7-8-9-21-16(20)12-10-13(17)15(19)14(18)11-12/h7-8,10-11,17-19H,2-6,9H2,1H3
InChIKeyNREKXIFMCDZXOK-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.49
Rot. Bonds8

About non-2-enyl 3,4,5-trihydroxybenzoate

non-2-enyl 3,4,5-trihydroxybenzoate (PubChem CID 90904122) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is non-2-enyl 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Namenon-2-enyl 3,4,5-trihydroxybenzoate
PubChem CID90904122
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Namenon-2-enyl 3,4,5-trihydroxybenzoate
SMILESCCCCCCC=CCOC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C16H22O5/c1-2-3-4-5-6-7-8-9-21-16(20)12-10-13(17)15(19)14(18)11-12/h7-8,10-11,17-19H,2-6,9H2,1H3
InChIKeyNREKXIFMCDZXOK-UHFFFAOYSA-N
XLogP3.49
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.49
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

[(E)-undec-2-enyl] 3,4,5-trihydroxybenzoate
CID 24953498
oct-2-enyl 3,4,5-trihydroxybenzoate
CID 91144663
[(E)-heptadec-2-enyl] 4-hydroxybenzoate
CID 101322335
[(E)-non-2-enyl] 4-hydroxybenzoate
CID 101322245
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)-heptadec-10-enyl] 4-hydroxybenzoate
CID 101322343

Frequently Asked Questions

What is the IUPAC name of non-2-enyl 3,4,5-trihydroxybenzoate?
The IUPAC name of non-2-enyl 3,4,5-trihydroxybenzoate (CID 90904122) is non-2-enyl 3,4,5-trihydroxybenzoate.
What is the SMILES notation for non-2-enyl 3,4,5-trihydroxybenzoate?
The canonical SMILES for non-2-enyl 3,4,5-trihydroxybenzoate is CCCCCCC=CCOC(=O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of non-2-enyl 3,4,5-trihydroxybenzoate?
The InChIKey is NREKXIFMCDZXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-2-3-4-5-6-7-8-9-21-16(20)12-10-13(17)15(19)14(18)11-12/h7-8,10-11,17-19H,2-6,9H2,1H3.
What are the key properties of non-2-enyl 3,4,5-trihydroxybenzoate?
non-2-enyl 3,4,5-trihydroxybenzoate has a molecular weight of 294.35 g/mol, XLogP of 3.49, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for non-2-enyl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 90904122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).