5-hydroxypentyl 4-amino-2-hydroxybenzoate

C12H17NO4 — CID 121013033

IUPAC5-hydroxypentyl 4-amino-2-hydroxybenzoate
SMILESNc1ccc(C(=O)OCCCCCO)c(O)c1
InChIInChI=1S/C12H17NO4/c13-9-4-5-10(11(15)8-9)12(16)17-7-3-1-2-6-14/h4-5,8,14-15H,1-3,6-7,13H2
InChIKeyMIMBFYXMOXANAK-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.29
Rot. Bonds6

About 5-hydroxypentyl 4-amino-2-hydroxybenzoate

5-hydroxypentyl 4-amino-2-hydroxybenzoate (PubChem CID 121013033) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 5-hydroxypentyl 4-amino-2-hydroxybenzoate.

Molecular Properties

Compound Name5-hydroxypentyl 4-amino-2-hydroxybenzoate
PubChem CID121013033
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name5-hydroxypentyl 4-amino-2-hydroxybenzoate
SMILESNc1ccc(C(=O)OCCCCCO)c(O)c1
InChIInChI=1S/C12H17NO4/c13-9-4-5-10(11(15)8-9)12(16)17-7-3-1-2-6-14/h4-5,8,14-15H,1-3,6-7,13H2
InChIKeyMIMBFYXMOXANAK-UHFFFAOYSA-N
XLogP1.29
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxybutyl 4-amino-2-hydroxybenzoate
CID 121220712
5-hydroxypentyl 5-amino-2-fluorobenzoate
CID 62227358
4-methylpentyl 4-amino-2-hydroxybenzoate
CID 61304479
2-(4-amino-2-hydroxybenzoyl)oxyethyl-trimethylazanium chloride
CID 18466334
4-amino-2-(5-hydroxypentoxy)benzamide
CID 106955432
pentyl 5-amino-2-hydroxybenzoate
CID 61302134
10-hydroxydecyl 3,4-dihydroxybenzoate
CID 176884510
2-(4-amino-2-hydroxybenzoyl)oxyethyl-ethyl-dimethylazanium iodide
CID 18417813
nonyl 4-amino-2-fluorobenzoate
CID 63450769
4-amino-2-hexoxycarbonylbenzoic acid
CID 101454574
5-amino-2-octoxycarbonylbenzoic acid
CID 141472571
1-O-ethyl 2-O-hexyl 4-aminobenzene-1,2-dicarboxylate
CID 70177918

Frequently Asked Questions

What is the IUPAC name of 5-hydroxypentyl 4-amino-2-hydroxybenzoate?
The IUPAC name of 5-hydroxypentyl 4-amino-2-hydroxybenzoate (CID 121013033) is 5-hydroxypentyl 4-amino-2-hydroxybenzoate.
What is the SMILES notation for 5-hydroxypentyl 4-amino-2-hydroxybenzoate?
The canonical SMILES for 5-hydroxypentyl 4-amino-2-hydroxybenzoate is Nc1ccc(C(=O)OCCCCCO)c(O)c1.
What is the InChIKey of 5-hydroxypentyl 4-amino-2-hydroxybenzoate?
The InChIKey is MIMBFYXMOXANAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c13-9-4-5-10(11(15)8-9)12(16)17-7-3-1-2-6-14/h4-5,8,14-15H,1-3,6-7,13H2.
What are the key properties of 5-hydroxypentyl 4-amino-2-hydroxybenzoate?
5-hydroxypentyl 4-amino-2-hydroxybenzoate has a molecular weight of 239.27 g/mol, XLogP of 1.29, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxypentyl 4-amino-2-hydroxybenzoate is sourced from PubChem (CID 121013033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).