4-butanoyloxy-3-methoxy-5-(methylsulfanylmethyl)benzoic acid

C14H18O5S — CID 91678101

IUPAC4-butanoyloxy-3-methoxy-5-(methylsulfanylmethyl)benzoic acid
SMILESCCCC(=O)Oc1c(CSC)cc(C(=O)O)cc1OC
InChIInChI=1S/C14H18O5S/c1-4-5-12(15)19-13-10(8-20-3)6-9(14(16)17)7-11(13)18-2/h6-7H,4-5,8H2,1-3H3,(H,16,17)
InChIKeyAPHODQWFUHNYPZ-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.96
Rot. Bonds7

About 4-butanoyloxy-3-methoxy-5-(methylsulfanylmethyl)benzoic acid

4-butanoyloxy-3-methoxy-5-(methylsulfanylmethyl)benzoic acid (PubChem CID 91678101) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is 4-butanoyloxy-3-methoxy-5-(methylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name4-butanoyloxy-3-methoxy-5-(methylsulfanylmethyl)benzoic acid
PubChem CID91678101
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Name4-butanoyloxy-3-methoxy-5-(methylsulfanylmethyl)benzoic acid
SMILESCCCC(=O)Oc1c(CSC)cc(C(=O)O)cc1OC
InChIInChI=1S/C14H18O5S/c1-4-5-12(15)19-13-10(8-20-3)6-9(14(16)17)7-11(13)18-2/h6-7H,4-5,8H2,1-3H3,(H,16,17)
InChIKeyAPHODQWFUHNYPZ-UHFFFAOYSA-N
XLogP2.96
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-5-(methylsulfanylmethyl)-4-(3,4,5-trimethoxybenzoyl)oxybenzoic acid
CID 91678161
4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-(methylsulfanylmethyl)benzoic acid
CID 91678104
3-methoxy-5-(methylsulfanylmethyl)-4-phenylmethoxybenzoic acid
CID 91678087
3,5-dimethoxy-4-octadecoxybenzoic acid
CID 70585475
[4-(aminomethyl)-2,6-dimethoxyphenyl] butanoate
CID 174384590
4-hexoxy-3,5-dimethoxybenzoic acid
CID 10265785
[4-(hydroxymethyl)-2-methoxy-6-(methylsulfanylmethyl)phenyl] 3,4-dimethoxybenzoate
CID 91678157
3-chloro-4-(2-hydroxyacetyl)oxy-5-methoxybenzoic acid
CID 117053258
3-(3-carboxypropyl)-4,5-dimethoxybenzoic acid
CID 117424082
3-(cyanomethyl)-4,5-dimethoxybenzoic acid
CID 117315228
[4-(hydroxymethyl)-2-methoxy-6-(methylsulfanylmethyl)phenyl] 4-tert-butylbenzoate
CID 91678111
3-(2,2-dimethylpropyl)-4-hydroxy-5-methoxybenzoic acid
CID 163051387

Frequently Asked Questions

What is the IUPAC name of 4-butanoyloxy-3-methoxy-5-(methylsulfanylmethyl)benzoic acid?
The IUPAC name of 4-butanoyloxy-3-methoxy-5-(methylsulfanylmethyl)benzoic acid (CID 91678101) is 4-butanoyloxy-3-methoxy-5-(methylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 4-butanoyloxy-3-methoxy-5-(methylsulfanylmethyl)benzoic acid?
The canonical SMILES for 4-butanoyloxy-3-methoxy-5-(methylsulfanylmethyl)benzoic acid is CCCC(=O)Oc1c(CSC)cc(C(=O)O)cc1OC.
What is the InChIKey of 4-butanoyloxy-3-methoxy-5-(methylsulfanylmethyl)benzoic acid?
The InChIKey is APHODQWFUHNYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5S/c1-4-5-12(15)19-13-10(8-20-3)6-9(14(16)17)7-11(13)18-2/h6-7H,4-5,8H2,1-3H3,(H,16,17).
What are the key properties of 4-butanoyloxy-3-methoxy-5-(methylsulfanylmethyl)benzoic acid?
4-butanoyloxy-3-methoxy-5-(methylsulfanylmethyl)benzoic acid has a molecular weight of 298.36 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butanoyloxy-3-methoxy-5-(methylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 91678101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).