azane;[3-methyl-3-(pentanoylamino)butyl] acetate

C12H26N2O3 — CID 88780374

IUPACazane;[3-methyl-3-(pentanoylamino)butyl] acetate
SMILESCCCCC(=O)NC(C)(C)CCOC(C)=O.N
InChIInChI=1S/C12H23NO3.H3N/c1-5-6-7-11(15)13-12(3,4)8-9-16-10(2)14;/h5-9H2,1-4H3,(H,13,15);1H3
InChIKeyTVAAHMZLBZTKSN-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.19
Rot. Bonds7

About azane;[3-methyl-3-(pentanoylamino)butyl] acetate

azane;[3-methyl-3-(pentanoylamino)butyl] acetate (PubChem CID 88780374) has the molecular formula C12H26N2O3 and a molecular weight of 246.35 g/mol. Its IUPAC name is azane;[3-methyl-3-(pentanoylamino)butyl] acetate.

Molecular Properties

Compound Nameazane;[3-methyl-3-(pentanoylamino)butyl] acetate
PubChem CID88780374
Molecular FormulaC12H26N2O3
Molecular Weight246.35 g/mol
Exact Mass246.19
IUPAC Nameazane;[3-methyl-3-(pentanoylamino)butyl] acetate
SMILESCCCCC(=O)NC(C)(C)CCOC(C)=O.N
InChIInChI=1S/C12H23NO3.H3N/c1-5-6-7-11(15)13-12(3,4)8-9-16-10(2)14;/h5-9H2,1-4H3,(H,13,15);1H3
InChIKeyTVAAHMZLBZTKSN-UHFFFAOYSA-N
XLogP2.19
TPSA90.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 3-acetamido-3-methylbutanoate
CID 154708782
N-(1-ethoxy-3-methylpentan-3-yl)-3-methylpentanamide
CID 146259352
N-(4-ethoxy-2-methylbutan-2-yl)pentanamide
CID 155179920
N-(4-methyloxan-4-yl)pentanamide;molecular hydrogen
CID 172384100
4-methyl-N-(2-methyl-4-propan-2-yloxybutan-2-yl)pentanamide
CID 177057859
[3-Methyl-3-(pentanoylamino)butyl] acetate
CID 88780375
3-Methyl-3-[3-methyl-3-(pentanoylamino)butoxy]butanamide
CID 145388335
Methyl 3-(3-amino-3-methylbutanamido)-3-methylbutanoate
CID 165887776
Ethyl 3-(3-amino-3-methylbutanamido)-3-methylbutanoate
CID 165901171
N-(4-methyloxan-4-yl)pentanamide
CID 172384101

Frequently Asked Questions

What is the IUPAC name of azane;[3-methyl-3-(pentanoylamino)butyl] acetate?
The IUPAC name of azane;[3-methyl-3-(pentanoylamino)butyl] acetate (CID 88780374) is azane;[3-methyl-3-(pentanoylamino)butyl] acetate.
What is the SMILES notation for azane;[3-methyl-3-(pentanoylamino)butyl] acetate?
The canonical SMILES for azane;[3-methyl-3-(pentanoylamino)butyl] acetate is CCCCC(=O)NC(C)(C)CCOC(C)=O.N.
What is the InChIKey of azane;[3-methyl-3-(pentanoylamino)butyl] acetate?
The InChIKey is TVAAHMZLBZTKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3.H3N/c1-5-6-7-11(15)13-12(3,4)8-9-16-10(2)14;/h5-9H2,1-4H3,(H,13,15);1H3.
What are the key properties of azane;[3-methyl-3-(pentanoylamino)butyl] acetate?
azane;[3-methyl-3-(pentanoylamino)butyl] acetate has a molecular weight of 246.35 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;[3-methyl-3-(pentanoylamino)butyl] acetate is sourced from PubChem (CID 88780374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).