(2-diazenyl-3-hydroxy-4-methylphenyl) hexanoate

C13H18N2O3 — CID 175347318

IUPAC(2-diazenyl-3-hydroxy-4-methylphenyl) hexanoate
SMILES[H]/N=N/c1c(OC(=O)CCCCC)ccc(C)c1O
InChIInChI=1S/C13H18N2O3/c1-3-4-5-6-11(16)18-10-8-7-9(2)13(17)12(10)15-14/h7-8,14,17H,3-6H2,1-2H3/b15-14+
InChIKeyJWRZYDSDNHSJQS-CCEZHUSRSA-N
MW250.30 g/mol
LogP3.85
Rot. Bonds6

About (2-diazenyl-3-hydroxy-4-methylphenyl) hexanoate

(2-diazenyl-3-hydroxy-4-methylphenyl) hexanoate (PubChem CID 175347318) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is (2-diazenyl-3-hydroxy-4-methylphenyl) hexanoate.

Molecular Properties

Compound Name(2-diazenyl-3-hydroxy-4-methylphenyl) hexanoate
PubChem CID175347318
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name(2-diazenyl-3-hydroxy-4-methylphenyl) hexanoate
SMILES[H]/N=N/c1c(OC(=O)CCCCC)ccc(C)c1O
InChIInChI=1S/C13H18N2O3/c1-3-4-5-6-11(16)18-10-8-7-9(2)13(17)12(10)15-14/h7-8,14,17H,3-6H2,1-2H3/b15-14+
InChIKeyJWRZYDSDNHSJQS-CCEZHUSRSA-N
XLogP3.85
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-hydroxy-3-methylphenyl) hexanoate
CID 101290723
(2,3-dihydroxyphenyl) octanoate
CID 174963851
(2-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl) octanoate
CID 15339454
(2-decanoyloxy-4-methylphenyl) decanoate
CID 140675700
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
(4-bromo-2-heptanoyloxyphenyl) heptanoate
CID 90031668
4-decanoyloxy-3-methylbenzoic acid
CID 54398036
(2-heptanoyloxy-3-methylphenyl) heptanoate
CID 90024069
(2-hydroxy-5-methylphenyl) octanoate
CID 101290745
(2,3,5-trimethylphenyl) octanoate
CID 177246695
(2-amino-3-hydroxyphenyl) hexanoate
CID 70054664

Frequently Asked Questions

What is the IUPAC name of (2-diazenyl-3-hydroxy-4-methylphenyl) hexanoate?
The IUPAC name of (2-diazenyl-3-hydroxy-4-methylphenyl) hexanoate (CID 175347318) is (2-diazenyl-3-hydroxy-4-methylphenyl) hexanoate.
What is the SMILES notation for (2-diazenyl-3-hydroxy-4-methylphenyl) hexanoate?
The canonical SMILES for (2-diazenyl-3-hydroxy-4-methylphenyl) hexanoate is [H]/N=N/c1c(OC(=O)CCCCC)ccc(C)c1O.
What is the InChIKey of (2-diazenyl-3-hydroxy-4-methylphenyl) hexanoate?
The InChIKey is JWRZYDSDNHSJQS-CCEZHUSRSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-3-4-5-6-11(16)18-10-8-7-9(2)13(17)12(10)15-14/h7-8,14,17H,3-6H2,1-2H3/b15-14+.
What are the key properties of (2-diazenyl-3-hydroxy-4-methylphenyl) hexanoate?
(2-diazenyl-3-hydroxy-4-methylphenyl) hexanoate has a molecular weight of 250.30 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-diazenyl-3-hydroxy-4-methylphenyl) hexanoate is sourced from PubChem (CID 175347318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).