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

C12H23NO3 — CID 88780375

IUPAC[3-methyl-3-(pentanoylamino)butyl] acetate
SMILESCCCCC(=O)NC(C)(C)CCOC(C)=O
InChIInChI=1S/C12H23NO3/c1-5-6-7-11(15)13-12(3,4)8-9-16-10(2)14/h5-9H2,1-4H3,(H,13,15)
InChIKeyNTICPQKSEOYMTA-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.02
Rot. Bonds7

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

[3-methyl-3-(pentanoylamino)butyl] acetate (PubChem CID 88780375) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is [3-methyl-3-(pentanoylamino)butyl] acetate.

Molecular Properties

Compound Name[3-methyl-3-(pentanoylamino)butyl] acetate
PubChem CID88780375
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name[3-methyl-3-(pentanoylamino)butyl] acetate
SMILESCCCCC(=O)NC(C)(C)CCOC(C)=O
InChIInChI=1S/C12H23NO3/c1-5-6-7-11(15)13-12(3,4)8-9-16-10(2)14/h5-9H2,1-4H3,(H,13,15)
InChIKeyNTICPQKSEOYMTA-UHFFFAOYSA-N
XLogP2.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-3-(pentanoylamino)butyl] acetate?
The IUPAC name of [3-methyl-3-(pentanoylamino)butyl] acetate (CID 88780375) is [3-methyl-3-(pentanoylamino)butyl] acetate.
What is the SMILES notation for [3-methyl-3-(pentanoylamino)butyl] acetate?
The canonical SMILES for [3-methyl-3-(pentanoylamino)butyl] acetate is CCCCC(=O)NC(C)(C)CCOC(C)=O.
What is the InChIKey of [3-methyl-3-(pentanoylamino)butyl] acetate?
The InChIKey is NTICPQKSEOYMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-5-6-7-11(15)13-12(3,4)8-9-16-10(2)14/h5-9H2,1-4H3,(H,13,15).
What are the key properties of [3-methyl-3-(pentanoylamino)butyl] acetate?
[3-methyl-3-(pentanoylamino)butyl] acetate has a molecular weight of 229.32 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-3-(pentanoylamino)butyl] acetate is sourced from PubChem (CID 88780375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).