3-(3-acetyloxyhexan-3-yldiazenyl)hexan-3-yl acetate

C16H30N2O4 — CID 154209711

IUPAC3-(3-acetyloxyhexan-3-yldiazenyl)hexan-3-yl acetate
SMILESCCCC(CC)(N=NC(CC)(CCC)OC(C)=O)OC(C)=O
InChIInChI=1S/C16H30N2O4/c1-7-11-15(9-3,21-13(5)19)17-18-16(10-4,12-8-2)22-14(6)20/h7-12H2,1-6H3
InChIKeyPEANEEMKZZQQRJ-UHFFFAOYSA-N
MW314.43 g/mol
LogP4.38
Rot. Bonds10

About 3-(3-acetyloxyhexan-3-yldiazenyl)hexan-3-yl acetate

3-(3-acetyloxyhexan-3-yldiazenyl)hexan-3-yl acetate (PubChem CID 154209711) has the molecular formula C16H30N2O4 and a molecular weight of 314.43 g/mol. Its IUPAC name is 3-(3-acetyloxyhexan-3-yldiazenyl)hexan-3-yl acetate.

Molecular Properties

Compound Name3-(3-acetyloxyhexan-3-yldiazenyl)hexan-3-yl acetate
PubChem CID154209711
Molecular FormulaC16H30N2O4
Molecular Weight314.43 g/mol
Exact Mass314.22
IUPAC Name3-(3-acetyloxyhexan-3-yldiazenyl)hexan-3-yl acetate
SMILESCCCC(CC)(N=NC(CC)(CCC)OC(C)=O)OC(C)=O
InChIInChI=1S/C16H30N2O4/c1-7-11-15(9-3,21-13(5)19)17-18-16(10-4,12-8-2)22-14(6)20/h7-12H2,1-6H3
InChIKeyPEANEEMKZZQQRJ-UHFFFAOYSA-N
XLogP4.38
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methylheptan-4-yl acetate
CID 58165665
2-[(E)-2-acetyloxybutan-2-yldiazenyl]butan-2-yl acetate
CID 6436690
(3-ethoxy-3,4-dimethoxyheptan-4-yl) acetate
CID 159972312
3-acetyloxyundecan-3-yl acetate
CID 138404207
5-propyldecan-5-yl acetate
CID 172855546
3-chlorooctan-3-yl acetate
CID 142628570
9-octyloctadecan-9-yl acetate
CID 87256953
(2-ethyl-2-hydroxypentyl) acetate
CID 88749584
(2-ethoxy-3-methylbutan-2-yl) acetate
CID 141070948
1,1-dipropoxypropyl acetate
CID 141080960
13-dodecylpentacosan-13-yl acetate
CID 57064481
2-ethoxypropan-2-yl acetate
CID 19889183

Frequently Asked Questions

What is the IUPAC name of 3-(3-acetyloxyhexan-3-yldiazenyl)hexan-3-yl acetate?
The IUPAC name of 3-(3-acetyloxyhexan-3-yldiazenyl)hexan-3-yl acetate (CID 154209711) is 3-(3-acetyloxyhexan-3-yldiazenyl)hexan-3-yl acetate.
What is the SMILES notation for 3-(3-acetyloxyhexan-3-yldiazenyl)hexan-3-yl acetate?
The canonical SMILES for 3-(3-acetyloxyhexan-3-yldiazenyl)hexan-3-yl acetate is CCCC(CC)(N=NC(CC)(CCC)OC(C)=O)OC(C)=O.
What is the InChIKey of 3-(3-acetyloxyhexan-3-yldiazenyl)hexan-3-yl acetate?
The InChIKey is PEANEEMKZZQQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O4/c1-7-11-15(9-3,21-13(5)19)17-18-16(10-4,12-8-2)22-14(6)20/h7-12H2,1-6H3.
What are the key properties of 3-(3-acetyloxyhexan-3-yldiazenyl)hexan-3-yl acetate?
3-(3-acetyloxyhexan-3-yldiazenyl)hexan-3-yl acetate has a molecular weight of 314.43 g/mol, XLogP of 4.38, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetyloxyhexan-3-yldiazenyl)hexan-3-yl acetate is sourced from PubChem (CID 154209711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).