(3-methyl-3-nitroso-2,4-dioxohexyl) 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate

C22H31NO6 — CID 18710721

IUPAC(3-methyl-3-nitroso-2,4-dioxohexyl) 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate
SMILESCCC(=O)C(C)(N=O)C(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C
InChIInChI=1S/C22H31NO6/c1-7-18(24)22(6,23-27)19(25)14-29-20(26)21(4,5)11-8-12-28-17-13-15(2)9-10-16(17)3/h9-10,13H,7-8,11-12,14H2,1-6H3
InChIKeyOBJCOEBVCNCEEH-UHFFFAOYSA-N
MW405.49 g/mol
LogP4.11
Rot. Bonds12

About (3-methyl-3-nitroso-2,4-dioxohexyl) 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate

(3-methyl-3-nitroso-2,4-dioxohexyl) 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate (PubChem CID 18710721) has the molecular formula C22H31NO6 and a molecular weight of 405.49 g/mol. Its IUPAC name is (3-methyl-3-nitroso-2,4-dioxohexyl) 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate.

Molecular Properties

Compound Name(3-methyl-3-nitroso-2,4-dioxohexyl) 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate
PubChem CID18710721
Molecular FormulaC22H31NO6
Molecular Weight405.49 g/mol
Exact Mass405.22
IUPAC Name(3-methyl-3-nitroso-2,4-dioxohexyl) 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate
SMILESCCC(=O)C(C)(N=O)C(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C
InChIInChI=1S/C22H31NO6/c1-7-18(24)22(6,23-27)19(25)14-29-20(26)21(4,5)11-8-12-28-17-13-15(2)9-10-16(17)3/h9-10,13H,7-8,11-12,14H2,1-6H3
InChIKeyOBJCOEBVCNCEEH-UHFFFAOYSA-N
XLogP4.11
TPSA99.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

pent-4-ynyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate
CID 176607282
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-propylpentanamide
CID 54783506
ethyl 3-(2,5-dimethylphenoxy)-2,2-dimethylpropanoate
CID 146594255
sodium;5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;hydride
CID 173009199
5-(2,5-dimethylphenoxy)-N-ethyl-2,2-dimethylpentanamide
CID 54783886
5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;octa-2,4,6-triyne
CID 158659944
5-(2,5-dimethylphenoxy)-1-[4-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]piperazin-1-yl]-2,2-dimethylpentan-1-one
CID 54784533
1,4-dimethyl-2-pentoxybenzene;ethane;ethyl 3,3-dimethyl-4-oxohexanoate
CID 142825941
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(4-methylphenyl)pentanamide
CID 54783593
5-(2,5-dimethylphenoxy)-N'-hexanoyl-2,2-dimethylpentanehydrazide
CID 54784103
[4-acetyl-3-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]oxyphenyl] 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate
CID 71731109
1-nitrooxyethyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate
CID 118520488

Frequently Asked Questions

What is the IUPAC name of (3-methyl-3-nitroso-2,4-dioxohexyl) 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate?
The IUPAC name of (3-methyl-3-nitroso-2,4-dioxohexyl) 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate (CID 18710721) is (3-methyl-3-nitroso-2,4-dioxohexyl) 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate.
What is the SMILES notation for (3-methyl-3-nitroso-2,4-dioxohexyl) 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate?
The canonical SMILES for (3-methyl-3-nitroso-2,4-dioxohexyl) 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate is CCC(=O)C(C)(N=O)C(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C.
What is the InChIKey of (3-methyl-3-nitroso-2,4-dioxohexyl) 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate?
The InChIKey is OBJCOEBVCNCEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO6/c1-7-18(24)22(6,23-27)19(25)14-29-20(26)21(4,5)11-8-12-28-17-13-15(2)9-10-16(17)3/h9-10,13H,7-8,11-12,14H2,1-6H3.
What are the key properties of (3-methyl-3-nitroso-2,4-dioxohexyl) 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate?
(3-methyl-3-nitroso-2,4-dioxohexyl) 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate has a molecular weight of 405.49 g/mol, XLogP of 4.11, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-3-nitroso-2,4-dioxohexyl) 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate is sourced from PubChem (CID 18710721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).