1-hydroxybutyl 4-hydroxy-3,5-dimethoxybenzoate;3-hydroxybutyl 4-hydroxy-3,5-dimethoxybenzoate

C26H36O12 — CID 126649660

IUPAC1-hydroxybutyl 4-hydroxy-3,5-dimethoxybenzoate;3-hydroxybutyl 4-hydroxy-3,5-dimethoxybenzoate
SMILESCCCC(O)OC(=O)c1cc(OC)c(O)c(OC)c1.COc1cc(C(=O)OCCC(C)O)cc(OC)c1O
InChIInChI=1S/2C13H18O6/c1-8(14)4-5-19-13(16)9-6-10(17-2)12(15)11(7-9)18-3;1-4-5-11(14)19-13(16)8-6-9(17-2)12(15)10(7-8)18-3/h6-8,14-15H,4-5H2,1-3H3;6-7,11,14-15H,4-5H2,1-3H3
InChIKeyIQLOIJPMMMNYRX-UHFFFAOYSA-N
MW540.56 g/mol
LogP3.02
Rot. Bonds12

About 1-hydroxybutyl 4-hydroxy-3,5-dimethoxybenzoate;3-hydroxybutyl 4-hydroxy-3,5-dimethoxybenzoate

1-hydroxybutyl 4-hydroxy-3,5-dimethoxybenzoate;3-hydroxybutyl 4-hydroxy-3,5-dimethoxybenzoate (PubChem CID 126649660) has the molecular formula C26H36O12 and a molecular weight of 540.56 g/mol. Its IUPAC name is 1-hydroxybutyl 4-hydroxy-3,5-dimethoxybenzoate;3-hydroxybutyl 4-hydroxy-3,5-dimethoxybenzoate.

Molecular Properties

Compound Name1-hydroxybutyl 4-hydroxy-3,5-dimethoxybenzoate;3-hydroxybutyl 4-hydroxy-3,5-dimethoxybenzoate
PubChem CID126649660
Molecular FormulaC26H36O12
Molecular Weight540.56 g/mol
Exact Mass540.22
IUPAC Name1-hydroxybutyl 4-hydroxy-3,5-dimethoxybenzoate;3-hydroxybutyl 4-hydroxy-3,5-dimethoxybenzoate
SMILESCCCC(O)OC(=O)c1cc(OC)c(O)c(OC)c1.COc1cc(C(=O)OCCC(C)O)cc(OC)c1O
InChIInChI=1S/2C13H18O6/c1-8(14)4-5-19-13(16)9-6-10(17-2)12(15)11(7-9)18-3;1-4-5-11(14)19-13(16)8-6-9(17-2)12(15)10(7-8)18-3/h6-8,14-15H,4-5H2,1-3H3;6-7,11,14-15H,4-5H2,1-3H3
InChIKeyIQLOIJPMMMNYRX-UHFFFAOYSA-N
XLogP3.02
TPSA170.44 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.56
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-hydroxybutyl 3,4,5-trihydroxybenzoate
CID 164521131
1-hydroxypropyl 3,4,5-trihydroxybenzoate
CID 175011661
1-hydroxybutyl benzoate
CID 23042733
propyl 3,4,5-trihydroxybenzoate
CID 4947
propyl 3,4-dihydroxy-5-propoxybenzoate
CID 123862467
octadecyl 3,4,5-trimethoxybenzoate
CID 19820326
octyl 3,4,5-trimethoxybenzoate
CID 54343365
[2-oxo-2-(pentan-2-ylamino)ethyl] 3,4,5-trimethoxybenzoate
CID 18074008
sodium;hydride;propyl 3,4,5-trihydroxybenzoate
CID 173298616
methyl 4-hydroxy-3-(1-hydroxyethyl)-5-methoxybenzoate
CID 117325019
[(2R)-1-amino-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 2572150
ethyl 3-cyano-4-hydroxy-5-methoxybenzoate
CID 134644106

Frequently Asked Questions

What is the IUPAC name of 1-hydroxybutyl 4-hydroxy-3,5-dimethoxybenzoate;3-hydroxybutyl 4-hydroxy-3,5-dimethoxybenzoate?
The IUPAC name of 1-hydroxybutyl 4-hydroxy-3,5-dimethoxybenzoate;3-hydroxybutyl 4-hydroxy-3,5-dimethoxybenzoate (CID 126649660) is 1-hydroxybutyl 4-hydroxy-3,5-dimethoxybenzoate;3-hydroxybutyl 4-hydroxy-3,5-dimethoxybenzoate.
What is the SMILES notation for 1-hydroxybutyl 4-hydroxy-3,5-dimethoxybenzoate;3-hydroxybutyl 4-hydroxy-3,5-dimethoxybenzoate?
The canonical SMILES for 1-hydroxybutyl 4-hydroxy-3,5-dimethoxybenzoate;3-hydroxybutyl 4-hydroxy-3,5-dimethoxybenzoate is CCCC(O)OC(=O)c1cc(OC)c(O)c(OC)c1.COc1cc(C(=O)OCCC(C)O)cc(OC)c1O.
What is the InChIKey of 1-hydroxybutyl 4-hydroxy-3,5-dimethoxybenzoate;3-hydroxybutyl 4-hydroxy-3,5-dimethoxybenzoate?
The InChIKey is IQLOIJPMMMNYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H18O6/c1-8(14)4-5-19-13(16)9-6-10(17-2)12(15)11(7-9)18-3;1-4-5-11(14)19-13(16)8-6-9(17-2)12(15)10(7-8)18-3/h6-8,14-15H,4-5H2,1-3H3;6-7,11,14-15H,4-5H2,1-3H3.
What are the key properties of 1-hydroxybutyl 4-hydroxy-3,5-dimethoxybenzoate;3-hydroxybutyl 4-hydroxy-3,5-dimethoxybenzoate?
1-hydroxybutyl 4-hydroxy-3,5-dimethoxybenzoate;3-hydroxybutyl 4-hydroxy-3,5-dimethoxybenzoate has a molecular weight of 540.56 g/mol, XLogP of 3.02, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxybutyl 4-hydroxy-3,5-dimethoxybenzoate;3-hydroxybutyl 4-hydroxy-3,5-dimethoxybenzoate is sourced from PubChem (CID 126649660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).