hexa-2,4-dienyl 3,4,5-trihydroxybenzoate

C13H14O5 — CID 91200683

IUPAChexa-2,4-dienyl 3,4,5-trihydroxybenzoate
SMILESCC=CC=CCOC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C13H14O5/c1-2-3-4-5-6-18-13(17)9-7-10(14)12(16)11(15)8-9/h2-5,7-8,14-16H,6H2,1H3
InChIKeyNIVCGZXISMESOI-UHFFFAOYSA-N
MW250.25 g/mol
LogP2.09
Rot. Bonds4

About hexa-2,4-dienyl 3,4,5-trihydroxybenzoate

hexa-2,4-dienyl 3,4,5-trihydroxybenzoate (PubChem CID 91200683) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is hexa-2,4-dienyl 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Namehexa-2,4-dienyl 3,4,5-trihydroxybenzoate
PubChem CID91200683
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Namehexa-2,4-dienyl 3,4,5-trihydroxybenzoate
SMILESCC=CC=CCOC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C13H14O5/c1-2-3-4-5-6-18-13(17)9-7-10(14)12(16)11(15)8-9/h2-5,7-8,14-16H,6H2,1H3
InChIKeyNIVCGZXISMESOI-UHFFFAOYSA-N
XLogP2.09
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(2E,4E)-hexa-2,4-dienyl] 2,3-dihydroxybenzoate
CID 132581641
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
[(2E,4E)-hexa-2,4-dienyl] 4-nitrobenzoate
CID 44514622
propyl 3,4,5-trihydroxybenzoate
CID 4947
6-(3,4,5-trihydroxybenzoyl)oxyhexyl 3,4,5-trihydroxybenzoate
CID 22895394
sodium;hydride;propyl 3,4,5-trihydroxybenzoate
CID 173298616
2-O,4-O-bis[(E)-but-2-enyl] 1-O-[(Z)-but-2-enyl] benzene-1,2,4-tricarboxylate
CID 59119104
3-hydroxybutyl 3,4,5-trihydroxybenzoate
CID 164521131
hexa-2,4-dienyl (E)-but-2-enoate
CID 139967113
hexa-2,4-dienyl hexa-2,4-dienoate
CID 90852778

Frequently Asked Questions

What is the IUPAC name of hexa-2,4-dienyl 3,4,5-trihydroxybenzoate?
The IUPAC name of hexa-2,4-dienyl 3,4,5-trihydroxybenzoate (CID 91200683) is hexa-2,4-dienyl 3,4,5-trihydroxybenzoate.
What is the SMILES notation for hexa-2,4-dienyl 3,4,5-trihydroxybenzoate?
The canonical SMILES for hexa-2,4-dienyl 3,4,5-trihydroxybenzoate is CC=CC=CCOC(=O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of hexa-2,4-dienyl 3,4,5-trihydroxybenzoate?
The InChIKey is NIVCGZXISMESOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-2-3-4-5-6-18-13(17)9-7-10(14)12(16)11(15)8-9/h2-5,7-8,14-16H,6H2,1H3.
What are the key properties of hexa-2,4-dienyl 3,4,5-trihydroxybenzoate?
hexa-2,4-dienyl 3,4,5-trihydroxybenzoate has a molecular weight of 250.25 g/mol, XLogP of 2.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-2,4-dienyl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 91200683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).