ethyl 4-butoxy-2-hydroxy-6-methylbenzoate

C14H20O4 — CID 10999530

IUPACethyl 4-butoxy-2-hydroxy-6-methylbenzoate
SMILESCCCCOc1cc(C)c(C(=O)OCC)c(O)c1
InChIInChI=1S/C14H20O4/c1-4-6-7-18-11-8-10(3)13(12(15)9-11)14(16)17-5-2/h8-9,15H,4-7H2,1-3H3
InChIKeyXJCXLMGCQJAKMM-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.06
Rot. Bonds6

About ethyl 4-butoxy-2-hydroxy-6-methylbenzoate

ethyl 4-butoxy-2-hydroxy-6-methylbenzoate (PubChem CID 10999530) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is ethyl 4-butoxy-2-hydroxy-6-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-butoxy-2-hydroxy-6-methylbenzoate
PubChem CID10999530
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Nameethyl 4-butoxy-2-hydroxy-6-methylbenzoate
SMILESCCCCOc1cc(C)c(C(=O)OCC)c(O)c1
InChIInChI=1S/C14H20O4/c1-4-6-7-18-11-8-10(3)13(12(15)9-11)14(16)17-5-2/h8-9,15H,4-7H2,1-3H3
InChIKeyXJCXLMGCQJAKMM-UHFFFAOYSA-N
XLogP3.06
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.06
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

14-(4-ethoxycarbonyl-3-hydroxy-5-methylphenoxy)tetradecyl-triphenylphosphanium
CID 155565859
14-(4-ethoxycarbonyl-3-hydroxy-5-methylphenoxy)tetradecyl-triphenylphosphanium bromide
CID 155565858
octyl 2,4-dihydroxy-6-methylbenzoate
CID 177440161
ethyl 2-hydroxy-4,6-dimethylbenzoate;ethyl 2,4,6-trimethylbenzoate
CID 159167019
(4-butoxycarbonyl-3-hydroxy-5-methylphenyl) 2,4-dimethoxy-3,6-dimethylbenzoate
CID 10621830
ethyl 2,4-dibutoxy-6-pentylbenzoate
CID 164835885
(4-ethoxycarbonyl-3-hydroxy-5-methylphenyl) 4-hydroxy-2-methoxy-3,6-dimethylbenzoate
CID 10571428
ethyl 4-(4-butoxybenzoyl)benzoate
CID 70804443
5-butoxy-2-methylphenol
CID 59445644
diethyl 2,4,6-trihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,3-dicarboxylate
CID 169437924
2-[2-(4-methoxyphenoxy)ethoxy]ethyl 2,4-dihydroxy-6-methylbenzoate
CID 19856989
diethyl 2,5-dibutoxybenzene-1,4-dicarboxylate
CID 639937

Frequently Asked Questions

What is the IUPAC name of ethyl 4-butoxy-2-hydroxy-6-methylbenzoate?
The IUPAC name of ethyl 4-butoxy-2-hydroxy-6-methylbenzoate (CID 10999530) is ethyl 4-butoxy-2-hydroxy-6-methylbenzoate.
What is the SMILES notation for ethyl 4-butoxy-2-hydroxy-6-methylbenzoate?
The canonical SMILES for ethyl 4-butoxy-2-hydroxy-6-methylbenzoate is CCCCOc1cc(C)c(C(=O)OCC)c(O)c1.
What is the InChIKey of ethyl 4-butoxy-2-hydroxy-6-methylbenzoate?
The InChIKey is XJCXLMGCQJAKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-4-6-7-18-11-8-10(3)13(12(15)9-11)14(16)17-5-2/h8-9,15H,4-7H2,1-3H3.
What are the key properties of ethyl 4-butoxy-2-hydroxy-6-methylbenzoate?
ethyl 4-butoxy-2-hydroxy-6-methylbenzoate has a molecular weight of 252.31 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-butoxy-2-hydroxy-6-methylbenzoate is sourced from PubChem (CID 10999530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).