2-[(2E,4E)-hexa-2,4-dienoxy]benzoic acid

C13H14O3 — CID 87203148

IUPAC2-[(2E,4E)-hexa-2,4-dienoxy]benzoic acid
SMILESC/C=C/C=C/COc1ccccc1C(=O)O
InChIInChI=1S/C13H14O3/c1-2-3-4-7-10-16-12-9-6-5-8-11(12)13(14)15/h2-9H,10H2,1H3,(H,14,15)/b3-2+,7-4+
InChIKeyOJSJBYMLYYZFOF-AOGGBPEJSA-N
MW218.25 g/mol
LogP2.90
Rot. Bonds5

About 2-[(2E,4E)-hexa-2,4-dienoxy]benzoic acid

2-[(2E,4E)-hexa-2,4-dienoxy]benzoic acid (PubChem CID 87203148) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 2-[(2E,4E)-hexa-2,4-dienoxy]benzoic acid.

Molecular Properties

Compound Name2-[(2E,4E)-hexa-2,4-dienoxy]benzoic acid
PubChem CID87203148
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name2-[(2E,4E)-hexa-2,4-dienoxy]benzoic acid
SMILESC/C=C/C=C/COc1ccccc1C(=O)O
InChIInChI=1S/C13H14O3/c1-2-3-4-7-10-16-12-9-6-5-8-11(12)13(14)15/h2-9H,10H2,1H3,(H,14,15)/b3-2+,7-4+
InChIKeyOJSJBYMLYYZFOF-AOGGBPEJSA-N
XLogP2.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-hexa-2,4-dienoxybenzoic acid
CID 91084675
2-[(E)-hex-2-enoxy]benzoic acid
CID 15321685
2-prop-2-enoxybenzoic acid;hydrochloride
CID 70025071
CID 70191473
CID 70191473
2-ethoxybenzoic acid;zinc
CID 172723273
potassium;2-ethoxybenzoic acid;hydride
CID 175278645
2-[2-[(E)-but-2-enoxy]phenyl]acetic acid
CID 80742416
2-but-2-enoxy-4-methoxybenzoic acid
CID 61379318
4-(2-prop-1-enylphenoxy)but-2-enoic acid
CID 76940552
2-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 43532277
2-(fluoromethoxy)benzoic acid;hydrochloride
CID 141112682
2-[2-[2-(2-carboxyphenoxy)ethoxy]ethoxy]benzoic acid
CID 2215647

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4E)-hexa-2,4-dienoxy]benzoic acid?
The IUPAC name of 2-[(2E,4E)-hexa-2,4-dienoxy]benzoic acid (CID 87203148) is 2-[(2E,4E)-hexa-2,4-dienoxy]benzoic acid.
What is the SMILES notation for 2-[(2E,4E)-hexa-2,4-dienoxy]benzoic acid?
The canonical SMILES for 2-[(2E,4E)-hexa-2,4-dienoxy]benzoic acid is C/C=C/C=C/COc1ccccc1C(=O)O.
What is the InChIKey of 2-[(2E,4E)-hexa-2,4-dienoxy]benzoic acid?
The InChIKey is OJSJBYMLYYZFOF-AOGGBPEJSA-N. The full InChI is InChI=1S/C13H14O3/c1-2-3-4-7-10-16-12-9-6-5-8-11(12)13(14)15/h2-9H,10H2,1H3,(H,14,15)/b3-2+,7-4+.
What are the key properties of 2-[(2E,4E)-hexa-2,4-dienoxy]benzoic acid?
2-[(2E,4E)-hexa-2,4-dienoxy]benzoic acid has a molecular weight of 218.25 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4E)-hexa-2,4-dienoxy]benzoic acid is sourced from PubChem (CID 87203148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).