(2,6-dimethylphenyl) 5-butyl-2-hydroxybenzoate

C19H22O3 — CID 19021925

IUPAC(2,6-dimethylphenyl) 5-butyl-2-hydroxybenzoate
SMILESCCCCc1ccc(O)c(C(=O)Oc2c(C)cccc2C)c1
InChIInChI=1S/C19H22O3/c1-4-5-9-15-10-11-17(20)16(12-15)19(21)22-18-13(2)7-6-8-14(18)3/h6-8,10-12,20H,4-5,9H2,1-3H3
InChIKeyQBKSOEWIIXUCCW-UHFFFAOYSA-N
MW298.38 g/mol
LogP4.57
Rot. Bonds5

About (2,6-dimethylphenyl) 5-butyl-2-hydroxybenzoate

(2,6-dimethylphenyl) 5-butyl-2-hydroxybenzoate (PubChem CID 19021925) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is (2,6-dimethylphenyl) 5-butyl-2-hydroxybenzoate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) 5-butyl-2-hydroxybenzoate
PubChem CID19021925
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name(2,6-dimethylphenyl) 5-butyl-2-hydroxybenzoate
SMILESCCCCc1ccc(O)c(C(=O)Oc2c(C)cccc2C)c1
InChIInChI=1S/C19H22O3/c1-4-5-9-15-10-11-17(20)16(12-15)19(21)22-18-13(2)7-6-8-14(18)3/h6-8,10-12,20H,4-5,9H2,1-3H3
InChIKeyQBKSOEWIIXUCCW-UHFFFAOYSA-N
XLogP4.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-dodecyl-2-hydroxybenzoate
CID 11834197
methyl 5-hexyl-2-hydroxybenzoate
CID 13329493
4-butyl-2-methylphenol
CID 10964856
1-(2-hydroxy-5-nonylphenyl)ethanone
CID 10869095
(3-butylbenzoyl) 3-butylbenzoate
CID 139993178
ethyl 2,5-dibutylbenzoate
CID 166059942
(2,6-dimethylphenyl) 4-amino-2-hydroxybenzoate
CID 23275051
1-[2-hydroxy-5-(2-methoxyethyl)phenyl]butan-1-one
CID 62380490
2-(4-butylphenoxy)-3-methylbenzoic acid
CID 107112600
(4-butyl-2,6-dimethylphenyl) acetate
CID 66815406
4-butyl-2-hydroxybenzoic acid
CID 14895249
ethyl 5-[(3-ethoxycarbonyl-4-hydroxyphenyl)methyl]-2-hydroxybenzoate
CID 23660222

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) 5-butyl-2-hydroxybenzoate?
The IUPAC name of (2,6-dimethylphenyl) 5-butyl-2-hydroxybenzoate (CID 19021925) is (2,6-dimethylphenyl) 5-butyl-2-hydroxybenzoate.
What is the SMILES notation for (2,6-dimethylphenyl) 5-butyl-2-hydroxybenzoate?
The canonical SMILES for (2,6-dimethylphenyl) 5-butyl-2-hydroxybenzoate is CCCCc1ccc(O)c(C(=O)Oc2c(C)cccc2C)c1.
What is the InChIKey of (2,6-dimethylphenyl) 5-butyl-2-hydroxybenzoate?
The InChIKey is QBKSOEWIIXUCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3/c1-4-5-9-15-10-11-17(20)16(12-15)19(21)22-18-13(2)7-6-8-14(18)3/h6-8,10-12,20H,4-5,9H2,1-3H3.
What are the key properties of (2,6-dimethylphenyl) 5-butyl-2-hydroxybenzoate?
(2,6-dimethylphenyl) 5-butyl-2-hydroxybenzoate has a molecular weight of 298.38 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) 5-butyl-2-hydroxybenzoate is sourced from PubChem (CID 19021925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).