N-[4-(2,5-dimethyl-4-oxohexan-2-yl)oxy-2-methylbutan-2-yl]-N-methylbutanamide

C18H35NO3 — CID 166554576

IUPACN-[4-(2,5-dimethyl-4-oxohexan-2-yl)oxy-2-methylbutan-2-yl]-N-methylbutanamide
SMILESCCCC(=O)N(C)C(C)(C)CCOC(C)(C)CC(=O)C(C)C
InChIInChI=1S/C18H35NO3/c1-9-10-16(21)19(8)17(4,5)11-12-22-18(6,7)13-15(20)14(2)3/h14H,9-13H2,1-8H3
InChIKeyHYPIJFZRVLYBJJ-UHFFFAOYSA-N
MW313.48 g/mol
LogP3.82
Rot. Bonds10

About N-[4-(2,5-dimethyl-4-oxohexan-2-yl)oxy-2-methylbutan-2-yl]-N-methylbutanamide

N-[4-(2,5-dimethyl-4-oxohexan-2-yl)oxy-2-methylbutan-2-yl]-N-methylbutanamide (PubChem CID 166554576) has the molecular formula C18H35NO3 and a molecular weight of 313.48 g/mol. Its IUPAC name is N-[4-(2,5-dimethyl-4-oxohexan-2-yl)oxy-2-methylbutan-2-yl]-N-methylbutanamide.

Molecular Properties

Compound NameN-[4-(2,5-dimethyl-4-oxohexan-2-yl)oxy-2-methylbutan-2-yl]-N-methylbutanamide
PubChem CID166554576
Molecular FormulaC18H35NO3
Molecular Weight313.48 g/mol
Exact Mass313.26
IUPAC NameN-[4-(2,5-dimethyl-4-oxohexan-2-yl)oxy-2-methylbutan-2-yl]-N-methylbutanamide
SMILESCCCC(=O)N(C)C(C)(C)CCOC(C)(C)CC(=O)C(C)C
InChIInChI=1S/C18H35NO3/c1-9-10-16(21)19(8)17(4,5)11-12-22-18(6,7)13-15(20)14(2)3/h14H,9-13H2,1-8H3
InChIKeyHYPIJFZRVLYBJJ-UHFFFAOYSA-N
XLogP3.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.48
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-dimethyl-5-[3-methyl-3-(2-oxopropoxy)butoxy]hexan-3-one
CID 170001080
4-(2,5-dimethyl-4-oxohexan-2-yl)oxy-2,2-dimethyl-N-pentylbutanamide;methanol
CID 168959673
2,5-dimethyl-5-(3-methylbutoxy)hexan-3-one;6-methyl-5-oxoheptanamide
CID 171804821
N-methyl-N-(2-methylhexan-2-yl)nonanamide
CID 91092299
ethyl 2,2,5-trimethyl-4-oxohexanoate
CID 59702392
N-[1-(2,5-dimethyl-4-oxohexan-2-yl)oxy-2-methylpropan-2-yl]-2-methylpropanamide
CID 177228227
3-(3-methoxy-3-methylbutoxy)-3-methyl-N-(2-methylpropyl)-N-(2,4,4-trimethylpentan-2-yl)butanamide
CID 130346737
1-(4-hydroxy-2-methylbutan-2-yl)oxy-3-methylbutan-2-one
CID 123147699
2,5-dimethyl-5-[2-[methyl(propan-2-yl)amino]ethoxy]hexan-3-one;2,4-dimethyl-2-[methyl(propan-2-yl)amino]pentan-3-one;2-methyl-1,2-di(propan-2-yloxy)propane
CID 160513857
3-[3-(2-hydroxyethoxy)-3-methylbutoxy]-3-methylbutanoic acid
CID 166655528
N,2-dimethyl-N-[3-methyl-3-(3,3,4-trimethylpentoxy)butyl]propanamide
CID 153358704
3-(3-ethoxybutoxy)-3-methylbutanoic acid
CID 88929147

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-dimethyl-4-oxohexan-2-yl)oxy-2-methylbutan-2-yl]-N-methylbutanamide?
The IUPAC name of N-[4-(2,5-dimethyl-4-oxohexan-2-yl)oxy-2-methylbutan-2-yl]-N-methylbutanamide (CID 166554576) is N-[4-(2,5-dimethyl-4-oxohexan-2-yl)oxy-2-methylbutan-2-yl]-N-methylbutanamide.
What is the SMILES notation for N-[4-(2,5-dimethyl-4-oxohexan-2-yl)oxy-2-methylbutan-2-yl]-N-methylbutanamide?
The canonical SMILES for N-[4-(2,5-dimethyl-4-oxohexan-2-yl)oxy-2-methylbutan-2-yl]-N-methylbutanamide is CCCC(=O)N(C)C(C)(C)CCOC(C)(C)CC(=O)C(C)C.
What is the InChIKey of N-[4-(2,5-dimethyl-4-oxohexan-2-yl)oxy-2-methylbutan-2-yl]-N-methylbutanamide?
The InChIKey is HYPIJFZRVLYBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO3/c1-9-10-16(21)19(8)17(4,5)11-12-22-18(6,7)13-15(20)14(2)3/h14H,9-13H2,1-8H3.
What are the key properties of N-[4-(2,5-dimethyl-4-oxohexan-2-yl)oxy-2-methylbutan-2-yl]-N-methylbutanamide?
N-[4-(2,5-dimethyl-4-oxohexan-2-yl)oxy-2-methylbutan-2-yl]-N-methylbutanamide has a molecular weight of 313.48 g/mol, XLogP of 3.82, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,5-dimethyl-4-oxohexan-2-yl)oxy-2-methylbutan-2-yl]-N-methylbutanamide is sourced from PubChem (CID 166554576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).