(3,4-diacetyloxy-5-phenyldiazenylpentan-2-yl) acetate

C17H22N2O6 — CID 91534364

IUPAC(3,4-diacetyloxy-5-phenyldiazenylpentan-2-yl) acetate
SMILESCC(=O)OC(C)C(OC(C)=O)C(C/N=N/c1ccccc1)OC(C)=O
InChIInChI=1S/C17H22N2O6/c1-11(23-12(2)20)17(25-14(4)22)16(24-13(3)21)10-18-19-15-8-6-5-7-9-15/h5-9,11,16-17H,10H2,1-4H3/b19-18+
InChIKeyILOFYWZAXSXKPQ-VHEBQXMUSA-N
MW350.37 g/mol
LogP2.59
Rot. Bonds8

About (3,4-diacetyloxy-5-phenyldiazenylpentan-2-yl) acetate

(3,4-diacetyloxy-5-phenyldiazenylpentan-2-yl) acetate (PubChem CID 91534364) has the molecular formula C17H22N2O6 and a molecular weight of 350.37 g/mol. Its IUPAC name is (3,4-diacetyloxy-5-phenyldiazenylpentan-2-yl) acetate.

Molecular Properties

Compound Name(3,4-diacetyloxy-5-phenyldiazenylpentan-2-yl) acetate
PubChem CID91534364
Molecular FormulaC17H22N2O6
Molecular Weight350.37 g/mol
Exact Mass350.15
IUPAC Name(3,4-diacetyloxy-5-phenyldiazenylpentan-2-yl) acetate
SMILESCC(=O)OC(C)C(OC(C)=O)C(C/N=N/c1ccccc1)OC(C)=O
InChIInChI=1S/C17H22N2O6/c1-11(23-12(2)20)17(25-14(4)22)16(24-13(3)21)10-18-19-15-8-6-5-7-9-15/h5-9,11,16-17H,10H2,1-4H3/b19-18+
InChIKeyILOFYWZAXSXKPQ-VHEBQXMUSA-N
XLogP2.59
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

[(Z,2S,3R,4R)-2,3,4-triacetyloxy-6-phenyldiazenylhex-5-enyl] acetate
CID 98575148
[(2S,3S,4S,5R)-3,4,5-triacetyloxyhexan-2-yl] acetate
CID 92643864
[(2S,3R,4S,5E)-3-acetyloxy-4-methyl-5-(phenylhydrazinylidene)pentan-2-yl] acetate
CID 118443387
(3,4,5-triacetyloxy-6-hydroxyhexan-2-yl) acetate
CID 89196523
hydrogen peroxide;2-methyl-3-phenyldiazenylpropanenitrile
CID 88713139
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
(3-amino-1-phenylbutan-2-yl) acetate
CID 66681091
(4,5-diacetyloxy-2-methylhexyl) benzoate
CID 71055928
ethyl (E,3S,4R)-3-acetyloxy-4-methyl-6-phenylhex-5-enoate
CID 11392142
[(2R,3R,4R,5R)-2,5-diacetyloxy-4-benzoyloxy-1,6-dihydroxyhexan-3-yl] benzoate
CID 102154537
propan-2-yl 4-phenyldiazenylbenzoate
CID 89049072
[(2R,3S,4S)-2,3,4-triacetyloxy-5-phenylmethoxypentyl] acetate
CID 101133703

Frequently Asked Questions

What is the IUPAC name of (3,4-diacetyloxy-5-phenyldiazenylpentan-2-yl) acetate?
The IUPAC name of (3,4-diacetyloxy-5-phenyldiazenylpentan-2-yl) acetate (CID 91534364) is (3,4-diacetyloxy-5-phenyldiazenylpentan-2-yl) acetate.
What is the SMILES notation for (3,4-diacetyloxy-5-phenyldiazenylpentan-2-yl) acetate?
The canonical SMILES for (3,4-diacetyloxy-5-phenyldiazenylpentan-2-yl) acetate is CC(=O)OC(C)C(OC(C)=O)C(C/N=N/c1ccccc1)OC(C)=O.
What is the InChIKey of (3,4-diacetyloxy-5-phenyldiazenylpentan-2-yl) acetate?
The InChIKey is ILOFYWZAXSXKPQ-VHEBQXMUSA-N. The full InChI is InChI=1S/C17H22N2O6/c1-11(23-12(2)20)17(25-14(4)22)16(24-13(3)21)10-18-19-15-8-6-5-7-9-15/h5-9,11,16-17H,10H2,1-4H3/b19-18+.
What are the key properties of (3,4-diacetyloxy-5-phenyldiazenylpentan-2-yl) acetate?
(3,4-diacetyloxy-5-phenyldiazenylpentan-2-yl) acetate has a molecular weight of 350.37 g/mol, XLogP of 2.59, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diacetyloxy-5-phenyldiazenylpentan-2-yl) acetate is sourced from PubChem (CID 91534364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).