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

C15H20O5 — CID 91144663

IUPACoct-2-enyl 3,4,5-trihydroxybenzoate
SMILESCCCCCC=CCOC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C15H20O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h6-7,9-10,16-18H,2-5,8H2,1H3
InChIKeyYTMJMJXADAOSTA-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.10
Rot. Bonds7

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

oct-2-enyl 3,4,5-trihydroxybenzoate (PubChem CID 91144663) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is oct-2-enyl 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Nameoct-2-enyl 3,4,5-trihydroxybenzoate
PubChem CID91144663
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Nameoct-2-enyl 3,4,5-trihydroxybenzoate
SMILESCCCCCC=CCOC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C15H20O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h6-7,9-10,16-18H,2-5,8H2,1H3
InChIKeyYTMJMJXADAOSTA-UHFFFAOYSA-N
XLogP3.10
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.10
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
[(E)-undec-2-enyl] 3,4,5-trihydroxybenzoate
CID 24953498
[(E)-non-2-enyl] 4-hydroxybenzoate
CID 101322245
[(E)-heptadec-2-enyl] 4-hydroxybenzoate
CID 101322335
[(1E,3E)-nona-1,3-dienyl] 3,4,5-trihydroxybenzoate
CID 87719994
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
[(E)-undec-2-enyl] 3-methylbenzoate
CID 5353078
hexa-2,4-dienyl 3,4,5-trihydroxybenzoate
CID 91200683
butan-1-ol;ethyl 3,4,5-trihydroxybenzoate
CID 141464101
[(E)-dec-4-enyl] 4-hydroxybenzoate
CID 101322255

Frequently Asked Questions

What is the IUPAC name of oct-2-enyl 3,4,5-trihydroxybenzoate?
The IUPAC name of oct-2-enyl 3,4,5-trihydroxybenzoate (CID 91144663) is oct-2-enyl 3,4,5-trihydroxybenzoate.
What is the SMILES notation for oct-2-enyl 3,4,5-trihydroxybenzoate?
The canonical SMILES for oct-2-enyl 3,4,5-trihydroxybenzoate is CCCCCC=CCOC(=O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of oct-2-enyl 3,4,5-trihydroxybenzoate?
The InChIKey is YTMJMJXADAOSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h6-7,9-10,16-18H,2-5,8H2,1H3.
What are the key properties of oct-2-enyl 3,4,5-trihydroxybenzoate?
oct-2-enyl 3,4,5-trihydroxybenzoate has a molecular weight of 280.32 g/mol, XLogP of 3.10, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oct-2-enyl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 91144663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).