4-[(2E,5E)-8-hydroxy-4-methylocta-2,5-dienoxy]benzoic acid

C16H20O4 — CID 143958984

IUPAC4-[(2E,5E)-8-hydroxy-4-methylocta-2,5-dienoxy]benzoic acid
SMILESCC(/C=C/CCO)/C=C/COc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H20O4/c1-13(5-2-3-11-17)6-4-12-20-15-9-7-14(8-10-15)16(18)19/h2,4-10,13,17H,3,11-12H2,1H3,(H,18,19)/b5-2+,6-4+
InChIKeyFIHBJRKQXPTRFJ-YBSXJGAUSA-N
MW276.33 g/mol
LogP2.89
Rot. Bonds8

About 4-[(2E,5E)-8-hydroxy-4-methylocta-2,5-dienoxy]benzoic acid

4-[(2E,5E)-8-hydroxy-4-methylocta-2,5-dienoxy]benzoic acid (PubChem CID 143958984) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 4-[(2E,5E)-8-hydroxy-4-methylocta-2,5-dienoxy]benzoic acid.

Molecular Properties

Compound Name4-[(2E,5E)-8-hydroxy-4-methylocta-2,5-dienoxy]benzoic acid
PubChem CID143958984
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name4-[(2E,5E)-8-hydroxy-4-methylocta-2,5-dienoxy]benzoic acid
SMILESCC(/C=C/CCO)/C=C/COc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H20O4/c1-13(5-2-3-11-17)6-4-12-20-15-9-7-14(8-10-15)16(18)19/h2,4-10,13,17H,3,11-12H2,1H3,(H,18,19)/b5-2+,6-4+
InChIKeyFIHBJRKQXPTRFJ-YBSXJGAUSA-N
XLogP2.89
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(8-hydroxy-4-methylocta-2,5-dienoxy)benzoic acid
CID 90765941
4-[(Z)-4-(4-carboxyphenoxy)but-2-enoxy]benzoic acid
CID 90083122
benzene;4-prop-2-enoxybenzoic acid
CID 174857047
4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoic acid;methyl 4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoate
CID 161012283
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
4-(4-hydroxybutoxy)benzoic acid
CID 15218596
4-(4-methylpentoxy)benzoic acid
CID 22645282
4-(3,7-dimethylocta-2,6-dienoxy)benzoic acid
CID 54274018
(E)-4-(4-butan-2-ylphenoxy)but-2-enoic acid
CID 107663461
4-[2-[4-(2-hydroxyethoxy)phenoxy]ethoxycarbonyl]benzoic acid
CID 57119637
4-(fluoromethoxy)benzoic acid
CID 21180271
2-methylbutyl 4-phenylbenzoate;4-prop-2-enoxybenzoic acid
CID 67724824

Frequently Asked Questions

What is the IUPAC name of 4-[(2E,5E)-8-hydroxy-4-methylocta-2,5-dienoxy]benzoic acid?
The IUPAC name of 4-[(2E,5E)-8-hydroxy-4-methylocta-2,5-dienoxy]benzoic acid (CID 143958984) is 4-[(2E,5E)-8-hydroxy-4-methylocta-2,5-dienoxy]benzoic acid.
What is the SMILES notation for 4-[(2E,5E)-8-hydroxy-4-methylocta-2,5-dienoxy]benzoic acid?
The canonical SMILES for 4-[(2E,5E)-8-hydroxy-4-methylocta-2,5-dienoxy]benzoic acid is CC(/C=C/CCO)/C=C/COc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2E,5E)-8-hydroxy-4-methylocta-2,5-dienoxy]benzoic acid?
The InChIKey is FIHBJRKQXPTRFJ-YBSXJGAUSA-N. The full InChI is InChI=1S/C16H20O4/c1-13(5-2-3-11-17)6-4-12-20-15-9-7-14(8-10-15)16(18)19/h2,4-10,13,17H,3,11-12H2,1H3,(H,18,19)/b5-2+,6-4+.
What are the key properties of 4-[(2E,5E)-8-hydroxy-4-methylocta-2,5-dienoxy]benzoic acid?
4-[(2E,5E)-8-hydroxy-4-methylocta-2,5-dienoxy]benzoic acid has a molecular weight of 276.33 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E,5E)-8-hydroxy-4-methylocta-2,5-dienoxy]benzoic acid is sourced from PubChem (CID 143958984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).