benzene;methoxymethane;methyl 2-(propanoylamino)butanoate

C16H27NO4 — CID 91230896

IUPACbenzene;methoxymethane;methyl 2-(propanoylamino)butanoate
SMILESCCC(=O)NC(CC)C(=O)OC.COC.c1ccccc1
InChIInChI=1S/C8H15NO3.C6H6.C2H6O/c1-4-6(8(11)12-3)9-7(10)5-2;1-2-4-6-5-3-1;1-3-2/h6H,4-5H2,1-3H3,(H,9,10);1-6H;1-2H3
InChIKeyIDAZSMRAPAFGFT-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.41
Rot. Bonds4

About benzene;methoxymethane;methyl 2-(propanoylamino)butanoate

benzene;methoxymethane;methyl 2-(propanoylamino)butanoate (PubChem CID 91230896) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is benzene;methoxymethane;methyl 2-(propanoylamino)butanoate.

Molecular Properties

Compound Namebenzene;methoxymethane;methyl 2-(propanoylamino)butanoate
PubChem CID91230896
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Namebenzene;methoxymethane;methyl 2-(propanoylamino)butanoate
SMILESCCC(=O)NC(CC)C(=O)OC.COC.c1ccccc1
InChIInChI=1S/C8H15NO3.C6H6.C2H6O/c1-4-6(8(11)12-3)9-7(10)5-2;1-2-4-6-5-3-1;1-3-2/h6H,4-5H2,1-3H3,(H,9,10);1-6H;1-2H3
InChIKeyIDAZSMRAPAFGFT-UHFFFAOYSA-N
XLogP2.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzene;methoxymethane;methyl 2-(propanoylamino)butanoate?
The IUPAC name of benzene;methoxymethane;methyl 2-(propanoylamino)butanoate (CID 91230896) is benzene;methoxymethane;methyl 2-(propanoylamino)butanoate.
What is the SMILES notation for benzene;methoxymethane;methyl 2-(propanoylamino)butanoate?
The canonical SMILES for benzene;methoxymethane;methyl 2-(propanoylamino)butanoate is CCC(=O)NC(CC)C(=O)OC.COC.c1ccccc1.
What is the InChIKey of benzene;methoxymethane;methyl 2-(propanoylamino)butanoate?
The InChIKey is IDAZSMRAPAFGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3.C6H6.C2H6O/c1-4-6(8(11)12-3)9-7(10)5-2;1-2-4-6-5-3-1;1-3-2/h6H,4-5H2,1-3H3,(H,9,10);1-6H;1-2H3.
What are the key properties of benzene;methoxymethane;methyl 2-(propanoylamino)butanoate?
benzene;methoxymethane;methyl 2-(propanoylamino)butanoate has a molecular weight of 297.40 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;methoxymethane;methyl 2-(propanoylamino)butanoate is sourced from PubChem (CID 91230896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).