(2-amino-3-hydroxyphenyl) hexanoate

C12H17NO3 — CID 70054664

IUPAC(2-amino-3-hydroxyphenyl) hexanoate
SMILESCCCCCC(=O)Oc1cccc(O)c1N
InChIInChI=1S/C12H17NO3/c1-2-3-4-8-11(15)16-10-7-5-6-9(14)12(10)13/h5-7,14H,2-4,8,13H2,1H3
InChIKeyVJGSKHQCISWVHZ-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.46
Rot. Bonds5

About (2-amino-3-hydroxyphenyl) hexanoate

(2-amino-3-hydroxyphenyl) hexanoate (PubChem CID 70054664) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is (2-amino-3-hydroxyphenyl) hexanoate.

Molecular Properties

Compound Name(2-amino-3-hydroxyphenyl) hexanoate
PubChem CID70054664
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name(2-amino-3-hydroxyphenyl) hexanoate
SMILESCCCCCC(=O)Oc1cccc(O)c1N
InChIInChI=1S/C12H17NO3/c1-2-3-4-8-11(15)16-10-7-5-6-9(14)12(10)13/h5-7,14H,2-4,8,13H2,1H3
InChIKeyVJGSKHQCISWVHZ-UHFFFAOYSA-N
XLogP2.46
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-3-hydroxyphenyl) pentanoate
CID 57028782
(2,3-dihydroxyphenyl) octanoate
CID 174963851
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
(2-hydroxy-3-methylphenyl) hexanoate
CID 101290723
(2,6-dihydroxyphenyl) octadecanoate
CID 67788955
(2-methoxyphenyl) octanoate
CID 68908014
(2-methoxyphenyl) dodecanoate
CID 139927041
(2-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl) octanoate
CID 15339454
(2-heptanoyloxy-3-methylphenyl) heptanoate
CID 90024069
(2-heptanoyloxy-3-methoxyphenyl) heptanoate
CID 90024942

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-hydroxyphenyl) hexanoate?
The IUPAC name of (2-amino-3-hydroxyphenyl) hexanoate (CID 70054664) is (2-amino-3-hydroxyphenyl) hexanoate.
What is the SMILES notation for (2-amino-3-hydroxyphenyl) hexanoate?
The canonical SMILES for (2-amino-3-hydroxyphenyl) hexanoate is CCCCCC(=O)Oc1cccc(O)c1N.
What is the InChIKey of (2-amino-3-hydroxyphenyl) hexanoate?
The InChIKey is VJGSKHQCISWVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-2-3-4-8-11(15)16-10-7-5-6-9(14)12(10)13/h5-7,14H,2-4,8,13H2,1H3.
What are the key properties of (2-amino-3-hydroxyphenyl) hexanoate?
(2-amino-3-hydroxyphenyl) hexanoate has a molecular weight of 223.27 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-hydroxyphenyl) hexanoate is sourced from PubChem (CID 70054664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).