methyl 3,4-dibutoxy-2-hydroxybenzoate

C16H24O5 — CID 122417744

IUPACmethyl 3,4-dibutoxy-2-hydroxybenzoate
SMILESCCCCOc1ccc(C(=O)OC)c(O)c1OCCCC
InChIInChI=1S/C16H24O5/c1-4-6-10-20-13-9-8-12(16(18)19-3)14(17)15(13)21-11-7-5-2/h8-9,17H,4-7,10-11H2,1-3H3
InChIKeyYYFCIHHXZUBQDA-UHFFFAOYSA-N
MW296.36 g/mol
LogP3.54
Rot. Bonds9

About methyl 3,4-dibutoxy-2-hydroxybenzoate

methyl 3,4-dibutoxy-2-hydroxybenzoate (PubChem CID 122417744) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is methyl 3,4-dibutoxy-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3,4-dibutoxy-2-hydroxybenzoate
PubChem CID122417744
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Namemethyl 3,4-dibutoxy-2-hydroxybenzoate
SMILESCCCCOc1ccc(C(=O)OC)c(O)c1OCCCC
InChIInChI=1S/C16H24O5/c1-4-6-10-20-13-9-8-12(16(18)19-3)14(17)15(13)21-11-7-5-2/h8-9,17H,4-7,10-11H2,1-3H3
InChIKeyYYFCIHHXZUBQDA-UHFFFAOYSA-N
XLogP3.54
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-butoxy-2-(cyanomethyl)-3-methoxybenzoate
CID 162701408
methyl 2-butoxy-4-chlorobenzoate
CID 78846722
methyl 3,4,5-tributoxy-2-(2,3,4-tributoxy-6-methoxycarbonylphenyl)benzoate
CID 89142847
methyl 4-hexa-4,5-dienoxy-2-hydroxy-3-methoxybenzoate
CID 164678705
methyl 3-hydroxy-2-tetradecoxybenzoate
CID 19014178
methyl 2-bromo-3,4,5-tributoxybenzoate
CID 89142836
methyl 2-amino-3-butoxybenzoate
CID 61039982
methyl 2-hydroxy-4-methoxy-3-propylbenzoate
CID 14719500
methyl 2-(2-butoxy-2-oxoethoxy)-3,4-dimethoxybenzoate
CID 69042998
dibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate
CID 90075553
dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate;ethane
CID 143693059
tetramethyl 9,10-didodecoxyanthracene-2,3,6,7-tetracarboxylate
CID 2747939

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dibutoxy-2-hydroxybenzoate?
The IUPAC name of methyl 3,4-dibutoxy-2-hydroxybenzoate (CID 122417744) is methyl 3,4-dibutoxy-2-hydroxybenzoate.
What is the SMILES notation for methyl 3,4-dibutoxy-2-hydroxybenzoate?
The canonical SMILES for methyl 3,4-dibutoxy-2-hydroxybenzoate is CCCCOc1ccc(C(=O)OC)c(O)c1OCCCC.
What is the InChIKey of methyl 3,4-dibutoxy-2-hydroxybenzoate?
The InChIKey is YYFCIHHXZUBQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5/c1-4-6-10-20-13-9-8-12(16(18)19-3)14(17)15(13)21-11-7-5-2/h8-9,17H,4-7,10-11H2,1-3H3.
What are the key properties of methyl 3,4-dibutoxy-2-hydroxybenzoate?
methyl 3,4-dibutoxy-2-hydroxybenzoate has a molecular weight of 296.36 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dibutoxy-2-hydroxybenzoate is sourced from PubChem (CID 122417744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).