methyl 5-hexyl-2-hydroxybenzoate

C14H20O3 — CID 13329493

IUPACmethyl 5-hexyl-2-hydroxybenzoate
SMILESCCCCCCc1ccc(O)c(C(=O)OC)c1
InChIInChI=1S/C14H20O3/c1-3-4-5-6-7-11-8-9-13(15)12(10-11)14(16)17-2/h8-10,15H,3-7H2,1-2H3
InChIKeySPGPUEHCEGINLP-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.30
Rot. Bonds6

About methyl 5-hexyl-2-hydroxybenzoate

methyl 5-hexyl-2-hydroxybenzoate (PubChem CID 13329493) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is methyl 5-hexyl-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 5-hexyl-2-hydroxybenzoate
PubChem CID13329493
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Namemethyl 5-hexyl-2-hydroxybenzoate
SMILESCCCCCCc1ccc(O)c(C(=O)OC)c1
InChIInChI=1S/C14H20O3/c1-3-4-5-6-7-11-8-9-13(15)12(10-11)14(16)17-2/h8-10,15H,3-7H2,1-2H3
InChIKeySPGPUEHCEGINLP-UHFFFAOYSA-N
XLogP3.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-dodecyl-2-hydroxybenzoate
CID 11834197
1-(2-hydroxy-5-nonylphenyl)ethanone
CID 10869095
methyl 2-chloro-4-octylbenzoate
CID 135308122
2-O-methyl 1-O-octyl 4-octylbenzene-1,2-dicarboxylate
CID 174405948
methyl 2-chloro-4-pentylbenzoate
CID 154455158
methyl 2-methylsulfanyl-4-octylbenzoate
CID 135375193
methyl 5-decoxy-2-hydroxybenzoate
CID 54520476
5-heptyl-N-[2-[(5-heptyl-2-hydroxybenzoyl)amino]phenyl]-2-hydroxybenzamide
CID 101305952
2-hydroxy-5-[(Z)-octadec-9-enyl]benzoic acid
CID 67602117
(2,6-dimethylphenyl) 5-butyl-2-hydroxybenzoate
CID 19021925
2-hydroxy-5-pentyl-N-phenylbenzamide
CID 69463997
(2-chlorophenyl)-(5-dodecyl-2-hydroxyphenyl)methanone
CID 71393448

Frequently Asked Questions

What is the IUPAC name of methyl 5-hexyl-2-hydroxybenzoate?
The IUPAC name of methyl 5-hexyl-2-hydroxybenzoate (CID 13329493) is methyl 5-hexyl-2-hydroxybenzoate.
What is the SMILES notation for methyl 5-hexyl-2-hydroxybenzoate?
The canonical SMILES for methyl 5-hexyl-2-hydroxybenzoate is CCCCCCc1ccc(O)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-hexyl-2-hydroxybenzoate?
The InChIKey is SPGPUEHCEGINLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-3-4-5-6-7-11-8-9-13(15)12(10-11)14(16)17-2/h8-10,15H,3-7H2,1-2H3.
What are the key properties of methyl 5-hexyl-2-hydroxybenzoate?
methyl 5-hexyl-2-hydroxybenzoate has a molecular weight of 236.31 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hexyl-2-hydroxybenzoate is sourced from PubChem (CID 13329493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).