butyl 4-hydroxy-6-methoxy-2,3-dimethylbenzoate

C14H20O4 — CID 176829282

IUPACbutyl 4-hydroxy-6-methoxy-2,3-dimethylbenzoate
SMILESCCCCOC(=O)c1c(OC)cc(O)c(C)c1C
InChIInChI=1S/C14H20O4/c1-5-6-7-18-14(16)13-10(3)9(2)11(15)8-12(13)17-4/h8,15H,5-7H2,1-4H3
InChIKeyYBCGWNRLPGEMRF-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.97
Rot. Bonds5

About butyl 4-hydroxy-6-methoxy-2,3-dimethylbenzoate

butyl 4-hydroxy-6-methoxy-2,3-dimethylbenzoate (PubChem CID 176829282) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is butyl 4-hydroxy-6-methoxy-2,3-dimethylbenzoate.

Molecular Properties

Compound Namebutyl 4-hydroxy-6-methoxy-2,3-dimethylbenzoate
PubChem CID176829282
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namebutyl 4-hydroxy-6-methoxy-2,3-dimethylbenzoate
SMILESCCCCOC(=O)c1c(OC)cc(O)c(C)c1C
InChIInChI=1S/C14H20O4/c1-5-6-7-18-14(16)13-10(3)9(2)11(15)8-12(13)17-4/h8,15H,5-7H2,1-4H3
InChIKeyYBCGWNRLPGEMRF-UHFFFAOYSA-N
XLogP2.97
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-butoxycarbonyl-3-hydroxy-5-methylphenyl) 2,4-dimethoxy-3,6-dimethylbenzoate
CID 10621830
butyl 3-hydroxy-4-methoxybenzoate
CID 79556295
dibutyl 5-hydroxy-2,4,6-trimethylbenzene-1,3-dicarboxylate
CID 143850417
dipentyl 3,4,5,6-tetramethylbenzene-1,2-dicarboxylate
CID 122444784
1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)hexadecan-1-one
CID 171120738
dibutyl 2,5-dihydroxybenzene-1,4-dicarboxylate
CID 11109672
butyl 2,6-dimethoxy-3-sulfamoylbenzoate
CID 65379600
butyl 3,6-dihydroxy-2-(2-hydroxy-7-methoxynaphthalen-1-yl)benzoate
CID 132553399
hexyl 3-hydroxy-4-methoxybenzoate
CID 3035997
butyl 2,4,5-trihydroxybenzoate
CID 139941755
ethyl 3-iodo-4,6-dimethoxy-2-methylbenzoate
CID 10871806
octyl 2,4-dihydroxy-6-methylbenzoate
CID 177440161

Frequently Asked Questions

What is the IUPAC name of butyl 4-hydroxy-6-methoxy-2,3-dimethylbenzoate?
The IUPAC name of butyl 4-hydroxy-6-methoxy-2,3-dimethylbenzoate (CID 176829282) is butyl 4-hydroxy-6-methoxy-2,3-dimethylbenzoate.
What is the SMILES notation for butyl 4-hydroxy-6-methoxy-2,3-dimethylbenzoate?
The canonical SMILES for butyl 4-hydroxy-6-methoxy-2,3-dimethylbenzoate is CCCCOC(=O)c1c(OC)cc(O)c(C)c1C.
What is the InChIKey of butyl 4-hydroxy-6-methoxy-2,3-dimethylbenzoate?
The InChIKey is YBCGWNRLPGEMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-5-6-7-18-14(16)13-10(3)9(2)11(15)8-12(13)17-4/h8,15H,5-7H2,1-4H3.
What are the key properties of butyl 4-hydroxy-6-methoxy-2,3-dimethylbenzoate?
butyl 4-hydroxy-6-methoxy-2,3-dimethylbenzoate has a molecular weight of 252.31 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-hydroxy-6-methoxy-2,3-dimethylbenzoate is sourced from PubChem (CID 176829282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).