2,6-dimethylheptan-3-one;N,2-dimethyl-N-(2-methylpropyl)propanamide;N,3-dimethyl-N-propan-2-ylbutanamide;3-methyl-N-propan-2-ylbutanamide

C35H73N3O4 — CID 167690492

IUPAC2,6-dimethylheptan-3-one;N,2-dimethyl-N-(2-methylpropyl)propanamide;N,3-dimethyl-N-propan-2-ylbutanamide;3-methyl-N-propan-2-ylbutanamide
SMILESCC(C)CC(=O)N(C)C(C)C.CC(C)CC(=O)NC(C)C.CC(C)CCC(=O)C(C)C.CC(C)CN(C)C(=O)C(C)C
InChIInChI=1S/2C9H19NO.C9H18O.C8H17NO/c1-7(2)6-10(5)9(11)8(3)4;1-7(2)6-9(11)10(5)8(3)4;1-7(2)5-6-9(10)8(3)4;1-6(2)5-8(10)9-7(3)4/h2*7-8H,6H2,1-5H3;7-8H,5-6H2,1-4H3;6-7H,5H2,1-4H3,(H,9,10)
InChIKeyWWCLGRXAZDACMW-UHFFFAOYSA-N
MW599.99 g/mol
LogP7.86
Rot. Bonds13

About 2,6-dimethylheptan-3-one;N,2-dimethyl-N-(2-methylpropyl)propanamide;N,3-dimethyl-N-propan-2-ylbutanamide;3-methyl-N-propan-2-ylbutanamide

2,6-dimethylheptan-3-one;N,2-dimethyl-N-(2-methylpropyl)propanamide;N,3-dimethyl-N-propan-2-ylbutanamide;3-methyl-N-propan-2-ylbutanamide (PubChem CID 167690492) has the molecular formula C35H73N3O4 and a molecular weight of 599.99 g/mol. Its IUPAC name is 2,6-dimethylheptan-3-one;N,2-dimethyl-N-(2-methylpropyl)propanamide;N,3-dimethyl-N-propan-2-ylbutanamide;3-methyl-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2,6-dimethylheptan-3-one;N,2-dimethyl-N-(2-methylpropyl)propanamide;N,3-dimethyl-N-propan-2-ylbutanamide;3-methyl-N-propan-2-ylbutanamide
PubChem CID167690492
Molecular FormulaC35H73N3O4
Molecular Weight599.99 g/mol
Exact Mass599.56
IUPAC Name2,6-dimethylheptan-3-one;N,2-dimethyl-N-(2-methylpropyl)propanamide;N,3-dimethyl-N-propan-2-ylbutanamide;3-methyl-N-propan-2-ylbutanamide
SMILESCC(C)CC(=O)N(C)C(C)C.CC(C)CC(=O)NC(C)C.CC(C)CCC(=O)C(C)C.CC(C)CN(C)C(=O)C(C)C
InChIInChI=1S/2C9H19NO.C9H18O.C8H17NO/c1-7(2)6-10(5)9(11)8(3)4;1-7(2)6-9(11)10(5)8(3)4;1-7(2)5-6-9(10)8(3)4;1-6(2)5-8(10)9-7(3)4/h2*7-8H,6H2,1-5H3;7-8H,5-6H2,1-4H3;6-7H,5H2,1-4H3,(H,9,10)
InChIKeyWWCLGRXAZDACMW-UHFFFAOYSA-N
XLogP7.86
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.99
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylheptan-3-one;N,2-dimethyl-N-(2-methylpropyl)propanamide;N,3-dimethyl-N-propan-2-ylbutanamide;3-methyl-N-propan-2-ylbutanamide?
The IUPAC name of 2,6-dimethylheptan-3-one;N,2-dimethyl-N-(2-methylpropyl)propanamide;N,3-dimethyl-N-propan-2-ylbutanamide;3-methyl-N-propan-2-ylbutanamide (CID 167690492) is 2,6-dimethylheptan-3-one;N,2-dimethyl-N-(2-methylpropyl)propanamide;N,3-dimethyl-N-propan-2-ylbutanamide;3-methyl-N-propan-2-ylbutanamide.
What is the SMILES notation for 2,6-dimethylheptan-3-one;N,2-dimethyl-N-(2-methylpropyl)propanamide;N,3-dimethyl-N-propan-2-ylbutanamide;3-methyl-N-propan-2-ylbutanamide?
The canonical SMILES for 2,6-dimethylheptan-3-one;N,2-dimethyl-N-(2-methylpropyl)propanamide;N,3-dimethyl-N-propan-2-ylbutanamide;3-methyl-N-propan-2-ylbutanamide is CC(C)CC(=O)N(C)C(C)C.CC(C)CC(=O)NC(C)C.CC(C)CCC(=O)C(C)C.CC(C)CN(C)C(=O)C(C)C.
What is the InChIKey of 2,6-dimethylheptan-3-one;N,2-dimethyl-N-(2-methylpropyl)propanamide;N,3-dimethyl-N-propan-2-ylbutanamide;3-methyl-N-propan-2-ylbutanamide?
The InChIKey is WWCLGRXAZDACMW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H19NO.C9H18O.C8H17NO/c1-7(2)6-10(5)9(11)8(3)4;1-7(2)6-9(11)10(5)8(3)4;1-7(2)5-6-9(10)8(3)4;1-6(2)5-8(10)9-7(3)4/h2*7-8H,6H2,1-5H3;7-8H,5-6H2,1-4H3;6-7H,5H2,1-4H3,(H,9,10).
What are the key properties of 2,6-dimethylheptan-3-one;N,2-dimethyl-N-(2-methylpropyl)propanamide;N,3-dimethyl-N-propan-2-ylbutanamide;3-methyl-N-propan-2-ylbutanamide?
2,6-dimethylheptan-3-one;N,2-dimethyl-N-(2-methylpropyl)propanamide;N,3-dimethyl-N-propan-2-ylbutanamide;3-methyl-N-propan-2-ylbutanamide has a molecular weight of 599.99 g/mol, XLogP of 7.86, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylheptan-3-one;N,2-dimethyl-N-(2-methylpropyl)propanamide;N,3-dimethyl-N-propan-2-ylbutanamide;3-methyl-N-propan-2-ylbutanamide is sourced from PubChem (CID 167690492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).