[(1E,3E)-nona-1,3-dienyl] 3,4,5-trihydroxybenzoate

C16H20O5 — CID 87719994

IUPAC[(1E,3E)-nona-1,3-dienyl] 3,4,5-trihydroxybenzoate
SMILESCCCCC/C=C/C=C/OC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C16H20O5/c1-2-3-4-5-6-7-8-9-21-16(20)12-10-13(17)15(19)14(18)11-12/h6-11,17-19H,2-5H2,1H3/b7-6+,9-8+
InChIKeyNJGFZELMHRTRRT-BLHCBFLLSA-N
MW292.33 g/mol
LogP3.61
Rot. Bonds7

About [(1E,3E)-nona-1,3-dienyl] 3,4,5-trihydroxybenzoate

[(1E,3E)-nona-1,3-dienyl] 3,4,5-trihydroxybenzoate (PubChem CID 87719994) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is [(1E,3E)-nona-1,3-dienyl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[(1E,3E)-nona-1,3-dienyl] 3,4,5-trihydroxybenzoate
PubChem CID87719994
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name[(1E,3E)-nona-1,3-dienyl] 3,4,5-trihydroxybenzoate
SMILESCCCCC/C=C/C=C/OC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C16H20O5/c1-2-3-4-5-6-7-8-9-21-16(20)12-10-13(17)15(19)14(18)11-12/h6-11,17-19H,2-5H2,1H3/b7-6+,9-8+
InChIKeyNJGFZELMHRTRRT-BLHCBFLLSA-N
XLogP3.61
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(1E,3E)-nona-1,3-dienyl] 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

oct-2-enyl 3,4,5-trihydroxybenzoate
CID 91144663
non-2-enyl 3,4,5-trihydroxybenzoate
CID 90904122
[(E)-undec-2-enyl] 3,4,5-trihydroxybenzoate
CID 24953498
tris((Z)-octadec-9-enoic acid);(3,4,5-trihydroxybenzoyl) 3,4,5-trihydroxybenzoate
CID 175867698
[(E)-dec-1-enyl] 4-hydroxybenzoate
CID 101322252
[(E)-tridec-1-enyl] 4-hydroxybenzoate
CID 101322280
[(1Z)-hexadeca-1,3-dienyl] acetate
CID 154504226
[(1E,3E)-heptadeca-1,3-dienyl] acetate
CID 135332225
nonacosyl 3,4,5-trihydroxybenzoate
CID 155658410
[(E)-oct-1-enyl] 4-methylbenzoate
CID 101221123
pentanoyl 3,4,5-trihydroxybenzoate
CID 174449585
2,2-bis(3,4,5-trihydroxybenzoyl)octadec-9-enoic acid
CID 172998334

Frequently Asked Questions

What is the IUPAC name of [(1E,3E)-nona-1,3-dienyl] 3,4,5-trihydroxybenzoate?
The IUPAC name of [(1E,3E)-nona-1,3-dienyl] 3,4,5-trihydroxybenzoate (CID 87719994) is [(1E,3E)-nona-1,3-dienyl] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [(1E,3E)-nona-1,3-dienyl] 3,4,5-trihydroxybenzoate?
The canonical SMILES for [(1E,3E)-nona-1,3-dienyl] 3,4,5-trihydroxybenzoate is CCCCC/C=C/C=C/OC(=O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of [(1E,3E)-nona-1,3-dienyl] 3,4,5-trihydroxybenzoate?
The InChIKey is NJGFZELMHRTRRT-BLHCBFLLSA-N. The full InChI is InChI=1S/C16H20O5/c1-2-3-4-5-6-7-8-9-21-16(20)12-10-13(17)15(19)14(18)11-12/h6-11,17-19H,2-5H2,1H3/b7-6+,9-8+.
What are the key properties of [(1E,3E)-nona-1,3-dienyl] 3,4,5-trihydroxybenzoate?
[(1E,3E)-nona-1,3-dienyl] 3,4,5-trihydroxybenzoate has a molecular weight of 292.33 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3E)-nona-1,3-dienyl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 87719994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).