[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]carbamoyl acetate

C13H25NO5 — CID 118407791

IUPAC[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]carbamoyl acetate
SMILESCOC(C)(C)CCOC(C)(C)CNC(=O)OC(C)=O
InChIInChI=1S/C13H25NO5/c1-10(15)19-11(16)14-9-13(4,5)18-8-7-12(2,3)17-6/h7-9H2,1-6H3,(H,14,16)
InChIKeyCEKPPUZPCZCDLB-UHFFFAOYSA-N
MW275.34 g/mol
LogP1.87
Rot. Bonds7

About [2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]carbamoyl acetate

[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]carbamoyl acetate (PubChem CID 118407791) has the molecular formula C13H25NO5 and a molecular weight of 275.34 g/mol. Its IUPAC name is [2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]carbamoyl acetate.

Molecular Properties

Compound Name[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]carbamoyl acetate
PubChem CID118407791
Molecular FormulaC13H25NO5
Molecular Weight275.34 g/mol
Exact Mass275.17
IUPAC Name[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]carbamoyl acetate
SMILESCOC(C)(C)CCOC(C)(C)CNC(=O)OC(C)=O
InChIInChI=1S/C13H25NO5/c1-10(15)19-11(16)14-9-13(4,5)18-8-7-12(2,3)17-6/h7-9H2,1-6H3,(H,14,16)
InChIKeyCEKPPUZPCZCDLB-UHFFFAOYSA-N
XLogP1.87
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxybutanoic acid
CID 89285371
4-(3-methoxy-3-methylbutoxy)-4-methylpentan-1-ol
CID 170009716
3-(3-methoxy-3-methylbutoxy)-3-methylbutan-2-one
CID 123396731
ethane;[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] N-methylcarbamate
CID 143339482
ethane-1,2-diol;(3-methoxy-3-methylbutyl) acetate
CID 146356038
N-[2-(3,3-dimethyl-4-oxopentoxy)-2-methylpropyl]acetamide
CID 147135875
N-[2-[3-(fluoromethoxy)-3-methylbutoxy]-2-methylpropyl]carbamoyl fluoride
CID 166716428
acetic acid;(3-methoxy-3-methylbutyl) acetate
CID 162329695
(3-methoxy-3-methylbutoxy)carbonyl (3-methoxy-3-methylbutyl) carbonate
CID 140987016
tert-butyl 4-(3-methoxy-3-methylbutoxy)-4-methylpentanoate
CID 88982761
N-[3-(2,2-dimethyl-4-oxopentoxy)-2,2-dimethylpropyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropane-1-sulfonamide
CID 170370676
2-[2-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]amino]ethylamino]ethanol
CID 146582982

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]carbamoyl acetate?
The IUPAC name of [2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]carbamoyl acetate (CID 118407791) is [2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]carbamoyl acetate.
What is the SMILES notation for [2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]carbamoyl acetate?
The canonical SMILES for [2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]carbamoyl acetate is COC(C)(C)CCOC(C)(C)CNC(=O)OC(C)=O.
What is the InChIKey of [2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]carbamoyl acetate?
The InChIKey is CEKPPUZPCZCDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO5/c1-10(15)19-11(16)14-9-13(4,5)18-8-7-12(2,3)17-6/h7-9H2,1-6H3,(H,14,16).
What are the key properties of [2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]carbamoyl acetate?
[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]carbamoyl acetate has a molecular weight of 275.34 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]carbamoyl acetate is sourced from PubChem (CID 118407791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).