4-hydroxy-3-pent-2-en-3-yloxybenzoic acid

C12H14O4 — CID 123883696

IUPAC4-hydroxy-3-pent-2-en-3-yloxybenzoic acid
SMILESCC=C(CC)Oc1cc(C(=O)O)ccc1O
InChIInChI=1S/C12H14O4/c1-3-9(4-2)16-11-7-8(12(14)15)5-6-10(11)13/h3,5-7,13H,4H2,1-2H3,(H,14,15)
InChIKeyGGNXDANADLWVKN-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.78
Rot. Bonds4

About 4-hydroxy-3-pent-2-en-3-yloxybenzoic acid

4-hydroxy-3-pent-2-en-3-yloxybenzoic acid (PubChem CID 123883696) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 4-hydroxy-3-pent-2-en-3-yloxybenzoic acid.

Molecular Properties

Compound Name4-hydroxy-3-pent-2-en-3-yloxybenzoic acid
PubChem CID123883696
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name4-hydroxy-3-pent-2-en-3-yloxybenzoic acid
SMILESCC=C(CC)Oc1cc(C(=O)O)ccc1O
InChIInChI=1S/C12H14O4/c1-3-9(4-2)16-11-7-8(12(14)15)5-6-10(11)13/h3,5-7,13H,4H2,1-2H3,(H,14,15)
InChIKeyGGNXDANADLWVKN-UHFFFAOYSA-N
XLogP2.78
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-3-methoxybenzoic acid;hydrate
CID 118665847
benzoic acid;4-hydroxy-3-methoxybenzoic acid
CID 159798679
4-[2-(4-hydroxy-3-pentoxyphenyl)ethenyl]benzoic acid
CID 139791563
3-ethoxy-4-formylbenzoic acid
CID 21100742
ethanol;ethyl 4-hydroxy-3-methoxybenzoate;4-hydroxy-3-methoxybenzoic acid
CID 162180996
3-(4-hydroxy-3-propoxyphenyl)pent-2-enoic acid
CID 70409863
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoic acid;ethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoate
CID 159377636
4-methyl-3-prop-2-enoxybenzoic acid
CID 23510414
3-hydroxy-4-methoxybenzoic acid
CID 12575
4-ethoxy-3-formylbenzoic acid
CID 40655849
benzene;3,4-dihydroxybenzoic acid
CID 175073097
bis(3,4-dihydroxybenzoic acid);zirconium
CID 23558402

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-pent-2-en-3-yloxybenzoic acid?
The IUPAC name of 4-hydroxy-3-pent-2-en-3-yloxybenzoic acid (CID 123883696) is 4-hydroxy-3-pent-2-en-3-yloxybenzoic acid.
What is the SMILES notation for 4-hydroxy-3-pent-2-en-3-yloxybenzoic acid?
The canonical SMILES for 4-hydroxy-3-pent-2-en-3-yloxybenzoic acid is CC=C(CC)Oc1cc(C(=O)O)ccc1O.
What is the InChIKey of 4-hydroxy-3-pent-2-en-3-yloxybenzoic acid?
The InChIKey is GGNXDANADLWVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-3-9(4-2)16-11-7-8(12(14)15)5-6-10(11)13/h3,5-7,13H,4H2,1-2H3,(H,14,15).
What are the key properties of 4-hydroxy-3-pent-2-en-3-yloxybenzoic acid?
4-hydroxy-3-pent-2-en-3-yloxybenzoic acid has a molecular weight of 222.24 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-pent-2-en-3-yloxybenzoic acid is sourced from PubChem (CID 123883696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).