2,7-dimethyloctan-4-one;methane;3-methyl-N-(2-methylpropyl)butanamide

C21H47NO2 — CID 158240408

IUPAC2,7-dimethyloctan-4-one;methane;3-methyl-N-(2-methylpropyl)butanamide
SMILESC.C.CC(C)CCC(=O)CC(C)C.CC(C)CNC(=O)CC(C)C
InChIInChI=1S/C10H20O.C9H19NO.2CH4/c1-8(2)5-6-10(11)7-9(3)4;1-7(2)5-9(11)10-6-8(3)4;;/h8-9H,5-7H2,1-4H3;7-8H,5-6H2,1-4H3,(H,10,11);2*1H4
InChIKeyGFLXFCAWRCGIHD-UHFFFAOYSA-N
MW345.61 g/mol
LogP6.11
Rot. Bonds9

About 2,7-dimethyloctan-4-one;methane;3-methyl-N-(2-methylpropyl)butanamide

2,7-dimethyloctan-4-one;methane;3-methyl-N-(2-methylpropyl)butanamide (PubChem CID 158240408) has the molecular formula C21H47NO2 and a molecular weight of 345.61 g/mol. Its IUPAC name is 2,7-dimethyloctan-4-one;methane;3-methyl-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name2,7-dimethyloctan-4-one;methane;3-methyl-N-(2-methylpropyl)butanamide
PubChem CID158240408
Molecular FormulaC21H47NO2
Molecular Weight345.61 g/mol
Exact Mass345.36
IUPAC Name2,7-dimethyloctan-4-one;methane;3-methyl-N-(2-methylpropyl)butanamide
SMILESC.C.CC(C)CCC(=O)CC(C)C.CC(C)CNC(=O)CC(C)C
InChIInChI=1S/C10H20O.C9H19NO.2CH4/c1-8(2)5-6-10(11)7-9(3)4;1-7(2)5-9(11)10-6-8(3)4;;/h8-9H,5-7H2,1-4H3;7-8H,5-6H2,1-4H3,(H,10,11);2*1H4
InChIKeyGFLXFCAWRCGIHD-UHFFFAOYSA-N
XLogP6.11
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.61
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,9-dimethyldecane-4,6-dione
CID 152780076
3-methyl-N-(2-methylpropyl)butanamide;propan-2-yl N-(2-methylpropyl)carbamate
CID 162127345
2,7-dimethyloctan-4-one;3-methyl-N-propan-2-ylbutanamide;2,2,6-trimethylheptan-3-one
CID 158719628
N-[(2S)-2-hydroxypropyl]-4-methylpentanamide
CID 83030953
N-[2-(diethylamino)propyl]-4-methylpentanamide
CID 86982986
2-amino-7-methyloctan-4-one
CID 116555796
2,6-dimethylheptan-4-one;5-methylhexan-2-one
CID 88697321
N-[(2R)-2-hydroxy-3-methylbutyl]-4-methylpentanamide
CID 97014440
N-[(2S)-2-hydroxy-3-methylbutyl]-4-methylpentanamide
CID 97014441
3-methyl-N-(10-methyl-8-oxoundeca-2,4-diynyl)butanamide
CID 146847106
2,9-dimethyldecan-4-one;2,6-dimethylheptan-4-one;2,5-dimethylhexan-3-one;2,8-dimethylnonan-4-one;2,7-dimethyloctan-4-one;2,10-dimethylundecan-4-one
CID 161019744
2-(ethylamino)-7-methyloctan-4-one
CID 116566607

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyloctan-4-one;methane;3-methyl-N-(2-methylpropyl)butanamide?
The IUPAC name of 2,7-dimethyloctan-4-one;methane;3-methyl-N-(2-methylpropyl)butanamide (CID 158240408) is 2,7-dimethyloctan-4-one;methane;3-methyl-N-(2-methylpropyl)butanamide.
What is the SMILES notation for 2,7-dimethyloctan-4-one;methane;3-methyl-N-(2-methylpropyl)butanamide?
The canonical SMILES for 2,7-dimethyloctan-4-one;methane;3-methyl-N-(2-methylpropyl)butanamide is C.C.CC(C)CCC(=O)CC(C)C.CC(C)CNC(=O)CC(C)C.
What is the InChIKey of 2,7-dimethyloctan-4-one;methane;3-methyl-N-(2-methylpropyl)butanamide?
The InChIKey is GFLXFCAWRCGIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O.C9H19NO.2CH4/c1-8(2)5-6-10(11)7-9(3)4;1-7(2)5-9(11)10-6-8(3)4;;/h8-9H,5-7H2,1-4H3;7-8H,5-6H2,1-4H3,(H,10,11);2*1H4.
What are the key properties of 2,7-dimethyloctan-4-one;methane;3-methyl-N-(2-methylpropyl)butanamide?
2,7-dimethyloctan-4-one;methane;3-methyl-N-(2-methylpropyl)butanamide has a molecular weight of 345.61 g/mol, XLogP of 6.11, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyloctan-4-one;methane;3-methyl-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 158240408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).