[(2E,4E)-hexa-2,4-dienyl] 2,3-dihydroxybenzoate

C13H14O4 — CID 132581641

IUPAC[(2E,4E)-hexa-2,4-dienyl] 2,3-dihydroxybenzoate
SMILESC/C=C/C=C/COC(=O)c1cccc(O)c1O
InChIInChI=1S/C13H14O4/c1-2-3-4-5-9-17-13(16)10-7-6-8-11(14)12(10)15/h2-8,14-15H,9H2,1H3/b3-2+,5-4+
InChIKeyKRRBRHXAEQWECV-MQQKCMAXSA-N
MW234.25 g/mol
LogP2.39
Rot. Bonds4

About [(2E,4E)-hexa-2,4-dienyl] 2,3-dihydroxybenzoate

[(2E,4E)-hexa-2,4-dienyl] 2,3-dihydroxybenzoate (PubChem CID 132581641) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is [(2E,4E)-hexa-2,4-dienyl] 2,3-dihydroxybenzoate.

Molecular Properties

Compound Name[(2E,4E)-hexa-2,4-dienyl] 2,3-dihydroxybenzoate
PubChem CID132581641
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name[(2E,4E)-hexa-2,4-dienyl] 2,3-dihydroxybenzoate
SMILESC/C=C/C=C/COC(=O)c1cccc(O)c1O
InChIInChI=1S/C13H14O4/c1-2-3-4-5-9-17-13(16)10-7-6-8-11(14)12(10)15/h2-8,14-15H,9H2,1H3/b3-2+,5-4+
InChIKeyKRRBRHXAEQWECV-MQQKCMAXSA-N
XLogP2.39
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

hexa-2,4-dienyl 3,4,5-trihydroxybenzoate
CID 91200683
[(E)-but-2-enyl] naphthalene-1-carboxylate
CID 15424069
1-O-[(E)-but-2-enyl] 2-O-trimethylsilyl benzene-1,2-dicarboxylate
CID 91735844
2-O,4-O-bis[(E)-but-2-enyl] 1-O-[(Z)-but-2-enyl] benzene-1,2,4-tricarboxylate
CID 59119104
[(E)-but-2-enyl] 4-chloro-2-hydroxybenzoate
CID 55562885
(2,3-dihydroxybenzoyl) 2,3-dihydroxybenzenecarboperoxoate
CID 151078353
pentadecyl 2,3-dihydroxybenzoate
CID 154094059
[(E)-hex-2-enyl] 2-hydroxybenzoate
CID 6437473
hexadecyl 2,3-dihydroxybenzoate
CID 14177662
[(2E,4E)-hexa-2,4-dienyl] 4-nitrobenzoate
CID 44514622
[(E)-but-2-enyl] 2-hydroxy-4-methoxybenzoate
CID 55562993
2-[(2E,4E)-hexa-2,4-dienoxy]benzoic acid
CID 87203148

Frequently Asked Questions

What is the IUPAC name of [(2E,4E)-hexa-2,4-dienyl] 2,3-dihydroxybenzoate?
The IUPAC name of [(2E,4E)-hexa-2,4-dienyl] 2,3-dihydroxybenzoate (CID 132581641) is [(2E,4E)-hexa-2,4-dienyl] 2,3-dihydroxybenzoate.
What is the SMILES notation for [(2E,4E)-hexa-2,4-dienyl] 2,3-dihydroxybenzoate?
The canonical SMILES for [(2E,4E)-hexa-2,4-dienyl] 2,3-dihydroxybenzoate is C/C=C/C=C/COC(=O)c1cccc(O)c1O.
What is the InChIKey of [(2E,4E)-hexa-2,4-dienyl] 2,3-dihydroxybenzoate?
The InChIKey is KRRBRHXAEQWECV-MQQKCMAXSA-N. The full InChI is InChI=1S/C13H14O4/c1-2-3-4-5-9-17-13(16)10-7-6-8-11(14)12(10)15/h2-8,14-15H,9H2,1H3/b3-2+,5-4+.
What are the key properties of [(2E,4E)-hexa-2,4-dienyl] 2,3-dihydroxybenzoate?
[(2E,4E)-hexa-2,4-dienyl] 2,3-dihydroxybenzoate has a molecular weight of 234.25 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E)-hexa-2,4-dienyl] 2,3-dihydroxybenzoate is sourced from PubChem (CID 132581641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).