(diacetylamino) 3,3-dimethylpentanoate;ethane;[4-(2-methylbutan-2-yl)phenyl] acetate

C26H43NO6 — CID 157202171

IUPAC(diacetylamino) 3,3-dimethylpentanoate;ethane;[4-(2-methylbutan-2-yl)phenyl] acetate
SMILESCC.CCC(C)(C)CC(=O)ON(C(C)=O)C(C)=O.CCC(C)(C)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C13H18O2.C11H19NO4.C2H6/c1-5-13(3,4)11-6-8-12(9-7-11)15-10(2)14;1-6-11(4,5)7-10(15)16-12(8(2)13)9(3)14;1-2/h6-9H,5H2,1-4H3;6-7H2,1-5H3;1-2H3
InChIKeyAQXPSPYZQHPUOF-UHFFFAOYSA-N
MW465.63 g/mol
LogP5.99
Rot. Bonds6

About (diacetylamino) 3,3-dimethylpentanoate;ethane;[4-(2-methylbutan-2-yl)phenyl] acetate

(diacetylamino) 3,3-dimethylpentanoate;ethane;[4-(2-methylbutan-2-yl)phenyl] acetate (PubChem CID 157202171) has the molecular formula C26H43NO6 and a molecular weight of 465.63 g/mol. Its IUPAC name is (diacetylamino) 3,3-dimethylpentanoate;ethane;[4-(2-methylbutan-2-yl)phenyl] acetate.

Molecular Properties

Compound Name(diacetylamino) 3,3-dimethylpentanoate;ethane;[4-(2-methylbutan-2-yl)phenyl] acetate
PubChem CID157202171
Molecular FormulaC26H43NO6
Molecular Weight465.63 g/mol
Exact Mass465.31
IUPAC Name(diacetylamino) 3,3-dimethylpentanoate;ethane;[4-(2-methylbutan-2-yl)phenyl] acetate
SMILESCC.CCC(C)(C)CC(=O)ON(C(C)=O)C(C)=O.CCC(C)(C)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C13H18O2.C11H19NO4.C2H6/c1-5-13(3,4)11-6-8-12(9-7-11)15-10(2)14;1-6-11(4,5)7-10(15)16-12(8(2)13)9(3)14;1-2/h6-9H,5H2,1-4H3;6-7H2,1-5H3;1-2H3
InChIKeyAQXPSPYZQHPUOF-UHFFFAOYSA-N
XLogP5.99
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.63
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (diacetylamino) 3,3-dimethylpentanoate;ethane;[4-(2-methylbutan-2-yl)phenyl] acetate with MolForge

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Related Compounds

(4-acetyloxyphenyl) 2,2-dimethylbutanoate
CID 89117927
[4-(2-methylbutan-2-yl)phenyl] 4-methoxybenzoate
CID 23010917
[3-[4-(2-methylbutan-2-yl)phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 167317201
(4-acetyloxyphenyl) acetate;ethanamine
CID 160806185
3,3-dimethylpentanoic acid;ethane;2-methoxy-2-methylpropane;2-methoxypropan-2-yl 3,3-dimethylpentanoate;bis(4-(2-methylbutan-2-yl)phenol)
CID 161157064
ethane;methane;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 159845877
phenyl 4-(2-methylbutan-2-yl)benzoate
CID 67160736
[4-[2-(4-acetyloxyphenyl)-1,1,1-trifluoropropan-2-yl]phenyl] acetate
CID 141290260
[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 22947159
[4-(dimethylcarbamoyl)phenyl] acetate
CID 3357388
[4-(diethylcarbamoyl)phenyl] acetate
CID 683590
[4-[2-[4-(3-oxobutanoyloxy)phenyl]butan-2-yl]phenyl] 3-oxobutanoate
CID 139704594

Frequently Asked Questions

What is the IUPAC name of (diacetylamino) 3,3-dimethylpentanoate;ethane;[4-(2-methylbutan-2-yl)phenyl] acetate?
The IUPAC name of (diacetylamino) 3,3-dimethylpentanoate;ethane;[4-(2-methylbutan-2-yl)phenyl] acetate (CID 157202171) is (diacetylamino) 3,3-dimethylpentanoate;ethane;[4-(2-methylbutan-2-yl)phenyl] acetate.
What is the SMILES notation for (diacetylamino) 3,3-dimethylpentanoate;ethane;[4-(2-methylbutan-2-yl)phenyl] acetate?
The canonical SMILES for (diacetylamino) 3,3-dimethylpentanoate;ethane;[4-(2-methylbutan-2-yl)phenyl] acetate is CC.CCC(C)(C)CC(=O)ON(C(C)=O)C(C)=O.CCC(C)(C)c1ccc(OC(C)=O)cc1.
What is the InChIKey of (diacetylamino) 3,3-dimethylpentanoate;ethane;[4-(2-methylbutan-2-yl)phenyl] acetate?
The InChIKey is AQXPSPYZQHPUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2.C11H19NO4.C2H6/c1-5-13(3,4)11-6-8-12(9-7-11)15-10(2)14;1-6-11(4,5)7-10(15)16-12(8(2)13)9(3)14;1-2/h6-9H,5H2,1-4H3;6-7H2,1-5H3;1-2H3.
What are the key properties of (diacetylamino) 3,3-dimethylpentanoate;ethane;[4-(2-methylbutan-2-yl)phenyl] acetate?
(diacetylamino) 3,3-dimethylpentanoate;ethane;[4-(2-methylbutan-2-yl)phenyl] acetate has a molecular weight of 465.63 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (diacetylamino) 3,3-dimethylpentanoate;ethane;[4-(2-methylbutan-2-yl)phenyl] acetate is sourced from PubChem (CID 157202171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).