2,7-dimethyloctan-4-one;3-methyl-N-propan-2-ylbutanamide;2,2,6-trimethylheptan-3-one

C28H57NO3 — CID 158719628

IUPAC2,7-dimethyloctan-4-one;3-methyl-N-propan-2-ylbutanamide;2,2,6-trimethylheptan-3-one
SMILESCC(C)CC(=O)NC(C)C.CC(C)CCC(=O)C(C)(C)C.CC(C)CCC(=O)CC(C)C
InChIInChI=1S/2C10H20O.C8H17NO/c1-8(2)6-7-9(11)10(3,4)5;1-8(2)5-6-10(11)7-9(3)4;1-6(2)5-8(10)9-7(3)4/h8H,6-7H2,1-5H3;8-9H,5-7H2,1-4H3;6-7H,5H2,1-4H3,(H,9,10)
InChIKeyIJTBWODUKADISH-UHFFFAOYSA-N
MW455.77 g/mol
LogP7.63
Rot. Bonds11

About 2,7-dimethyloctan-4-one;3-methyl-N-propan-2-ylbutanamide;2,2,6-trimethylheptan-3-one

2,7-dimethyloctan-4-one;3-methyl-N-propan-2-ylbutanamide;2,2,6-trimethylheptan-3-one (PubChem CID 158719628) has the molecular formula C28H57NO3 and a molecular weight of 455.77 g/mol. Its IUPAC name is 2,7-dimethyloctan-4-one;3-methyl-N-propan-2-ylbutanamide;2,2,6-trimethylheptan-3-one.

Molecular Properties

Compound Name2,7-dimethyloctan-4-one;3-methyl-N-propan-2-ylbutanamide;2,2,6-trimethylheptan-3-one
PubChem CID158719628
Molecular FormulaC28H57NO3
Molecular Weight455.77 g/mol
Exact Mass455.43
IUPAC Name2,7-dimethyloctan-4-one;3-methyl-N-propan-2-ylbutanamide;2,2,6-trimethylheptan-3-one
SMILESCC(C)CC(=O)NC(C)C.CC(C)CCC(=O)C(C)(C)C.CC(C)CCC(=O)CC(C)C
InChIInChI=1S/2C10H20O.C8H17NO/c1-8(2)6-7-9(11)10(3,4)5;1-8(2)5-6-10(11)7-9(3)4;1-6(2)5-8(10)9-7(3)4/h8H,6-7H2,1-5H3;8-9H,5-7H2,1-4H3;6-7H,5H2,1-4H3,(H,9,10)
InChIKeyIJTBWODUKADISH-UHFFFAOYSA-N
XLogP7.63
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.77
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,7-dimethyloctan-4-one;3-methyl-N-propan-2-ylbutanamide;2,2,6-trimethylheptan-3-one with MolForge

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Related Compounds

2,7-dimethyloctan-4-one;methane;3-methyl-N-(2-methylpropyl)butanamide
CID 158240408
2,9-dimethyldecane-4,6-dione
CID 152780076
bis(2,2,7-trimethyloctane-3,5-dione);zinc
CID 159095864
2,2-dimethyl-N-(2-methylpropyl)propanamide;methane;3-methyl-N-propan-2-ylbutanamide;1-(2-methylpropyl)-3-propan-2-ylurea
CID 159378682
6-amino-2,2,9-trimethyldecane-3,7-dione
CID 166970989
2-amino-2,6-dimethylheptan-3-one
CID 116560063
2-amino-7-methyloctan-4-one
CID 116555796
2,6-dimethylheptan-4-one;5-methylhexan-2-one
CID 88697321
2,7,7-trimethyloctan-4-one
CID 62619842
2-(propan-2-ylamino)-N-(2,2,8,8-tetramethyl-3,7-dioxononan-4-yl)acetamide
CID 167423969
1-(tert-butylamino)-5-methylhexan-3-one
CID 116557850
2-methyl-2-(3-methylbutoxy)-N-propan-2-ylpropanamide
CID 155301439

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyloctan-4-one;3-methyl-N-propan-2-ylbutanamide;2,2,6-trimethylheptan-3-one?
The IUPAC name of 2,7-dimethyloctan-4-one;3-methyl-N-propan-2-ylbutanamide;2,2,6-trimethylheptan-3-one (CID 158719628) is 2,7-dimethyloctan-4-one;3-methyl-N-propan-2-ylbutanamide;2,2,6-trimethylheptan-3-one.
What is the SMILES notation for 2,7-dimethyloctan-4-one;3-methyl-N-propan-2-ylbutanamide;2,2,6-trimethylheptan-3-one?
The canonical SMILES for 2,7-dimethyloctan-4-one;3-methyl-N-propan-2-ylbutanamide;2,2,6-trimethylheptan-3-one is CC(C)CC(=O)NC(C)C.CC(C)CCC(=O)C(C)(C)C.CC(C)CCC(=O)CC(C)C.
What is the InChIKey of 2,7-dimethyloctan-4-one;3-methyl-N-propan-2-ylbutanamide;2,2,6-trimethylheptan-3-one?
The InChIKey is IJTBWODUKADISH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H20O.C8H17NO/c1-8(2)6-7-9(11)10(3,4)5;1-8(2)5-6-10(11)7-9(3)4;1-6(2)5-8(10)9-7(3)4/h8H,6-7H2,1-5H3;8-9H,5-7H2,1-4H3;6-7H,5H2,1-4H3,(H,9,10).
What are the key properties of 2,7-dimethyloctan-4-one;3-methyl-N-propan-2-ylbutanamide;2,2,6-trimethylheptan-3-one?
2,7-dimethyloctan-4-one;3-methyl-N-propan-2-ylbutanamide;2,2,6-trimethylheptan-3-one has a molecular weight of 455.77 g/mol, XLogP of 7.63, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyloctan-4-one;3-methyl-N-propan-2-ylbutanamide;2,2,6-trimethylheptan-3-one is sourced from PubChem (CID 158719628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).