N-[3-(2,2-dimethyl-4-oxohexoxy)-2,2-dimethylpropyl]-3-methyl-3-(3-methyl-3-propoxybutoxy)butanamide;ethane

C28H57NO5 — CID 171557359

IUPACN-[3-(2,2-dimethyl-4-oxohexoxy)-2,2-dimethylpropyl]-3-methyl-3-(3-methyl-3-propoxybutoxy)butanamide;ethane
SMILESCC.CCCOC(C)(C)CCOC(C)(C)CC(=O)NCC(C)(C)COCC(C)(C)CC(=O)CC
InChIInChI=1S/C26H51NO5.C2H6/c1-11-14-31-25(7,8)13-15-32-26(9,10)17-22(29)27-18-24(5,6)20-30-19-23(3,4)16-21(28)12-2;1-2/h11-20H2,1-10H3,(H,27,29);1-2H3
InChIKeyAZXXUSRBAZNPLZ-UHFFFAOYSA-N
MW487.77 g/mol
LogP6.35
Rot. Bonds18

About N-[3-(2,2-dimethyl-4-oxohexoxy)-2,2-dimethylpropyl]-3-methyl-3-(3-methyl-3-propoxybutoxy)butanamide;ethane

N-[3-(2,2-dimethyl-4-oxohexoxy)-2,2-dimethylpropyl]-3-methyl-3-(3-methyl-3-propoxybutoxy)butanamide;ethane (PubChem CID 171557359) has the molecular formula C28H57NO5 and a molecular weight of 487.77 g/mol. Its IUPAC name is N-[3-(2,2-dimethyl-4-oxohexoxy)-2,2-dimethylpropyl]-3-methyl-3-(3-methyl-3-propoxybutoxy)butanamide;ethane.

Molecular Properties

Compound NameN-[3-(2,2-dimethyl-4-oxohexoxy)-2,2-dimethylpropyl]-3-methyl-3-(3-methyl-3-propoxybutoxy)butanamide;ethane
PubChem CID171557359
Molecular FormulaC28H57NO5
Molecular Weight487.77 g/mol
Exact Mass487.42
IUPAC NameN-[3-(2,2-dimethyl-4-oxohexoxy)-2,2-dimethylpropyl]-3-methyl-3-(3-methyl-3-propoxybutoxy)butanamide;ethane
SMILESCC.CCCOC(C)(C)CCOC(C)(C)CC(=O)NCC(C)(C)COCC(C)(C)CC(=O)CC
InChIInChI=1S/C26H51NO5.C2H6/c1-11-14-31-25(7,8)13-15-32-26(9,10)17-22(29)27-18-24(5,6)20-30-19-23(3,4)16-21(28)12-2;1-2/h11-20H2,1-10H3,(H,27,29);1-2H3
InChIKeyAZXXUSRBAZNPLZ-UHFFFAOYSA-N
XLogP6.35
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.77
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,2-dimethyl-4-oxohexoxy)-2,2-dimethylpropyl]-3-methyl-3-(3-methyl-3-propoxybutoxy)butanamide;ethane?
The IUPAC name of N-[3-(2,2-dimethyl-4-oxohexoxy)-2,2-dimethylpropyl]-3-methyl-3-(3-methyl-3-propoxybutoxy)butanamide;ethane (CID 171557359) is N-[3-(2,2-dimethyl-4-oxohexoxy)-2,2-dimethylpropyl]-3-methyl-3-(3-methyl-3-propoxybutoxy)butanamide;ethane.
What is the SMILES notation for N-[3-(2,2-dimethyl-4-oxohexoxy)-2,2-dimethylpropyl]-3-methyl-3-(3-methyl-3-propoxybutoxy)butanamide;ethane?
The canonical SMILES for N-[3-(2,2-dimethyl-4-oxohexoxy)-2,2-dimethylpropyl]-3-methyl-3-(3-methyl-3-propoxybutoxy)butanamide;ethane is CC.CCCOC(C)(C)CCOC(C)(C)CC(=O)NCC(C)(C)COCC(C)(C)CC(=O)CC.
What is the InChIKey of N-[3-(2,2-dimethyl-4-oxohexoxy)-2,2-dimethylpropyl]-3-methyl-3-(3-methyl-3-propoxybutoxy)butanamide;ethane?
The InChIKey is AZXXUSRBAZNPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51NO5.C2H6/c1-11-14-31-25(7,8)13-15-32-26(9,10)17-22(29)27-18-24(5,6)20-30-19-23(3,4)16-21(28)12-2;1-2/h11-20H2,1-10H3,(H,27,29);1-2H3.
What are the key properties of N-[3-(2,2-dimethyl-4-oxohexoxy)-2,2-dimethylpropyl]-3-methyl-3-(3-methyl-3-propoxybutoxy)butanamide;ethane?
N-[3-(2,2-dimethyl-4-oxohexoxy)-2,2-dimethylpropyl]-3-methyl-3-(3-methyl-3-propoxybutoxy)butanamide;ethane has a molecular weight of 487.77 g/mol, XLogP of 6.35, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,2-dimethyl-4-oxohexoxy)-2,2-dimethylpropyl]-3-methyl-3-(3-methyl-3-propoxybutoxy)butanamide;ethane is sourced from PubChem (CID 171557359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).