N-(5-acetamido-6-oxoheptyl)acetamide;ethane;3-(ethoxymethyl)-3-ethylpentane;2-methylbutyl acetate;3-methylpentane;3,5,8-trimethyldecane;2,3,4-trimethylhexane

C58H124N2O6 — CID 160679319

IUPACN-(5-acetamido-6-oxoheptyl)acetamide;ethane;3-(ethoxymethyl)-3-ethylpentane;2-methylbutyl acetate;3-methylpentane;3,5,8-trimethyldecane;2,3,4-trimethylhexane
SMILESCC.CC(=O)NCCCCC(NC(C)=O)C(C)=O.CCC(C)C(C)C(C)C.CCC(C)CC.CCC(C)CCC(C)CC(C)CC.CCC(C)COC(C)=O.CCOCC(CC)(CC)CC
InChIInChI=1S/C13H28.C11H20N2O3.C10H22O.C9H20.C7H14O2.C6H14.C2H6/c1-6-11(3)8-9-13(5)10-12(4)7-2;1-8(14)11(13-10(3)16)6-4-5-7-12-9(2)15;1-5-10(6-2,7-3)9-11-8-4;1-6-8(4)9(5)7(2)3;1-4-6(2)5-9-7(3)8;1-4-6(3)5-2;1-2/h11-13H,6-10H2,1-5H3;11H,4-7H2,1-3H3,(H,12,15)(H,13,16);5-9H2,1-4H3;7-9H,6H2,1-5H3;6H,4-5H2,1-3H3;6H,4-5H2,1-3H3;1-2H3
InChIKeyRNXVOXMKNIZHNM-UHFFFAOYSA-N
MW945.64 g/mol
LogP16.90
Rot. Bonds28

About N-(5-acetamido-6-oxoheptyl)acetamide;ethane;3-(ethoxymethyl)-3-ethylpentane;2-methylbutyl acetate;3-methylpentane;3,5,8-trimethyldecane;2,3,4-trimethylhexane

N-(5-acetamido-6-oxoheptyl)acetamide;ethane;3-(ethoxymethyl)-3-ethylpentane;2-methylbutyl acetate;3-methylpentane;3,5,8-trimethyldecane;2,3,4-trimethylhexane (PubChem CID 160679319) has the molecular formula C58H124N2O6 and a molecular weight of 945.64 g/mol. Its IUPAC name is N-(5-acetamido-6-oxoheptyl)acetamide;ethane;3-(ethoxymethyl)-3-ethylpentane;2-methylbutyl acetate;3-methylpentane;3,5,8-trimethyldecane;2,3,4-trimethylhexane.

Molecular Properties

Compound NameN-(5-acetamido-6-oxoheptyl)acetamide;ethane;3-(ethoxymethyl)-3-ethylpentane;2-methylbutyl acetate;3-methylpentane;3,5,8-trimethyldecane;2,3,4-trimethylhexane
PubChem CID160679319
Molecular FormulaC58H124N2O6
Molecular Weight945.64 g/mol
Exact Mass944.95
IUPAC NameN-(5-acetamido-6-oxoheptyl)acetamide;ethane;3-(ethoxymethyl)-3-ethylpentane;2-methylbutyl acetate;3-methylpentane;3,5,8-trimethyldecane;2,3,4-trimethylhexane
SMILESCC.CC(=O)NCCCCC(NC(C)=O)C(C)=O.CCC(C)C(C)C(C)C.CCC(C)CC.CCC(C)CCC(C)CC(C)CC.CCC(C)COC(C)=O.CCOCC(CC)(CC)CC
InChIInChI=1S/C13H28.C11H20N2O3.C10H22O.C9H20.C7H14O2.C6H14.C2H6/c1-6-11(3)8-9-13(5)10-12(4)7-2;1-8(14)11(13-10(3)16)6-4-5-7-12-9(2)15;1-5-10(6-2,7-3)9-11-8-4;1-6-8(4)9(5)7(2)3;1-4-6(2)5-9-7(3)8;1-4-6(3)5-2;1-2/h11-13H,6-10H2,1-5H3;11H,4-7H2,1-3H3,(H,12,15)(H,13,16);5-9H2,1-4H3;7-9H,6H2,1-5H3;6H,4-5H2,1-3H3;6H,4-5H2,1-3H3;1-2H3
InChIKeyRNXVOXMKNIZHNM-UHFFFAOYSA-N
XLogP16.90
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.64
LogP ≤ 516.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-acetamido-6-oxoheptyl)acetamide;ethane;3-(ethoxymethyl)-3-ethylpentane;2-methylbutyl acetate;3-methylpentane;3,5,8-trimethyldecane;2,3,4-trimethylhexane?
The IUPAC name of N-(5-acetamido-6-oxoheptyl)acetamide;ethane;3-(ethoxymethyl)-3-ethylpentane;2-methylbutyl acetate;3-methylpentane;3,5,8-trimethyldecane;2,3,4-trimethylhexane (CID 160679319) is N-(5-acetamido-6-oxoheptyl)acetamide;ethane;3-(ethoxymethyl)-3-ethylpentane;2-methylbutyl acetate;3-methylpentane;3,5,8-trimethyldecane;2,3,4-trimethylhexane.
What is the SMILES notation for N-(5-acetamido-6-oxoheptyl)acetamide;ethane;3-(ethoxymethyl)-3-ethylpentane;2-methylbutyl acetate;3-methylpentane;3,5,8-trimethyldecane;2,3,4-trimethylhexane?
The canonical SMILES for N-(5-acetamido-6-oxoheptyl)acetamide;ethane;3-(ethoxymethyl)-3-ethylpentane;2-methylbutyl acetate;3-methylpentane;3,5,8-trimethyldecane;2,3,4-trimethylhexane is CC.CC(=O)NCCCCC(NC(C)=O)C(C)=O.CCC(C)C(C)C(C)C.CCC(C)CC.CCC(C)CCC(C)CC(C)CC.CCC(C)COC(C)=O.CCOCC(CC)(CC)CC.
What is the InChIKey of N-(5-acetamido-6-oxoheptyl)acetamide;ethane;3-(ethoxymethyl)-3-ethylpentane;2-methylbutyl acetate;3-methylpentane;3,5,8-trimethyldecane;2,3,4-trimethylhexane?
The InChIKey is RNXVOXMKNIZHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28.C11H20N2O3.C10H22O.C9H20.C7H14O2.C6H14.C2H6/c1-6-11(3)8-9-13(5)10-12(4)7-2;1-8(14)11(13-10(3)16)6-4-5-7-12-9(2)15;1-5-10(6-2,7-3)9-11-8-4;1-6-8(4)9(5)7(2)3;1-4-6(2)5-9-7(3)8;1-4-6(3)5-2;1-2/h11-13H,6-10H2,1-5H3;11H,4-7H2,1-3H3,(H,12,15)(H,13,16);5-9H2,1-4H3;7-9H,6H2,1-5H3;6H,4-5H2,1-3H3;6H,4-5H2,1-3H3;1-2H3.
What are the key properties of N-(5-acetamido-6-oxoheptyl)acetamide;ethane;3-(ethoxymethyl)-3-ethylpentane;2-methylbutyl acetate;3-methylpentane;3,5,8-trimethyldecane;2,3,4-trimethylhexane?
N-(5-acetamido-6-oxoheptyl)acetamide;ethane;3-(ethoxymethyl)-3-ethylpentane;2-methylbutyl acetate;3-methylpentane;3,5,8-trimethyldecane;2,3,4-trimethylhexane has a molecular weight of 945.64 g/mol, XLogP of 16.90, 28 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-acetamido-6-oxoheptyl)acetamide;ethane;3-(ethoxymethyl)-3-ethylpentane;2-methylbutyl acetate;3-methylpentane;3,5,8-trimethyldecane;2,3,4-trimethylhexane is sourced from PubChem (CID 160679319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).