4-hydroxy-2-methoxy-6-pent-4-enylbenzoic acid

C13H16O4 — CID 135042472

IUPAC4-hydroxy-2-methoxy-6-pent-4-enylbenzoic acid
SMILESC=CCCCc1cc(O)cc(OC)c1C(=O)O
InChIInChI=1S/C13H16O4/c1-3-4-5-6-9-7-10(14)8-11(17-2)12(9)13(15)16/h3,7-8,14H,1,4-6H2,2H3,(H,15,16)
InChIKeyWILIBYKAZFIABU-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.61
Rot. Bonds6

About 4-hydroxy-2-methoxy-6-pent-4-enylbenzoic acid

4-hydroxy-2-methoxy-6-pent-4-enylbenzoic acid (PubChem CID 135042472) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-hydroxy-2-methoxy-6-pent-4-enylbenzoic acid.

Molecular Properties

Compound Name4-hydroxy-2-methoxy-6-pent-4-enylbenzoic acid
PubChem CID135042472
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name4-hydroxy-2-methoxy-6-pent-4-enylbenzoic acid
SMILESC=CCCCc1cc(O)cc(OC)c1C(=O)O
InChIInChI=1S/C13H16O4/c1-3-4-5-6-9-7-10(14)8-11(17-2)12(9)13(15)16/h3,7-8,14H,1,4-6H2,2H3,(H,15,16)
InChIKeyWILIBYKAZFIABU-UHFFFAOYSA-N
XLogP2.61
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hept-6-enyl-4,6-dimethoxybenzoic acid
CID 134858465
2,6-dimethoxy-4-prop-2-enylbenzoic acid
CID 175319982
methyl 2-methoxy-4-(methoxymethoxy)-6-pent-4-enylbenzoate
CID 135024938
2,4-dimethoxy-6-pentylbenzoic acid
CID 12658769
2-hydroxy-3-(4-hydroxy-2-methoxy-6-propylbenzoyl)oxy-4-methoxy-6-propylbenzoic acid
CID 586814
benzyl 4-hydroxy-2-methoxy-6-pentylbenzoate
CID 11088753
1-(2,3,4-trimethoxy-6-pent-4-enylphenyl)prop-2-ynyl acetate
CID 102575765
2,4-dihydroxy-6-[(E)-pentadec-8-enyl]benzoic acid
CID 22665100
2-(carboxymethyl)-6-methoxy-4-methylbenzoic acid
CID 13308736
4-hydroxy-2,6-dimethoxybenzohydrazide
CID 59092606
(4-hydroxy-2-methoxy-6-pentadec-10-enylphenyl) acetate
CID 72681631
3-(2,4-dihydroxy-6-propylbenzoyl)oxy-2-hydroxy-4-methoxy-6-propylbenzoic acid
CID 53439657

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methoxy-6-pent-4-enylbenzoic acid?
The IUPAC name of 4-hydroxy-2-methoxy-6-pent-4-enylbenzoic acid (CID 135042472) is 4-hydroxy-2-methoxy-6-pent-4-enylbenzoic acid.
What is the SMILES notation for 4-hydroxy-2-methoxy-6-pent-4-enylbenzoic acid?
The canonical SMILES for 4-hydroxy-2-methoxy-6-pent-4-enylbenzoic acid is C=CCCCc1cc(O)cc(OC)c1C(=O)O.
What is the InChIKey of 4-hydroxy-2-methoxy-6-pent-4-enylbenzoic acid?
The InChIKey is WILIBYKAZFIABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-3-4-5-6-9-7-10(14)8-11(17-2)12(9)13(15)16/h3,7-8,14H,1,4-6H2,2H3,(H,15,16).
What are the key properties of 4-hydroxy-2-methoxy-6-pent-4-enylbenzoic acid?
4-hydroxy-2-methoxy-6-pent-4-enylbenzoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methoxy-6-pent-4-enylbenzoic acid is sourced from PubChem (CID 135042472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).