N-[2,2-dimethyl-3-(2-methyl-4-oxohexoxy)propyl]formamide

C13H25NO3 — CID 171557578

IUPACN-[2,2-dimethyl-3-(2-methyl-4-oxohexoxy)propyl]formamide
SMILESCCC(=O)CC(C)COCC(C)(C)CNC=O
InChIInChI=1S/C13H25NO3/c1-5-12(16)6-11(2)7-17-9-13(3,4)8-14-10-15/h10-11H,5-9H2,1-4H3,(H,14,15)
InChIKeyBEWRBNSDMMBOCX-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.78
Rot. Bonds10

About N-[2,2-dimethyl-3-(2-methyl-4-oxohexoxy)propyl]formamide

N-[2,2-dimethyl-3-(2-methyl-4-oxohexoxy)propyl]formamide (PubChem CID 171557578) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is N-[2,2-dimethyl-3-(2-methyl-4-oxohexoxy)propyl]formamide.

Molecular Properties

Compound NameN-[2,2-dimethyl-3-(2-methyl-4-oxohexoxy)propyl]formamide
PubChem CID171557578
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC NameN-[2,2-dimethyl-3-(2-methyl-4-oxohexoxy)propyl]formamide
SMILESCCC(=O)CC(C)COCC(C)(C)CNC=O
InChIInChI=1S/C13H25NO3/c1-5-12(16)6-11(2)7-17-9-13(3,4)8-14-10-15/h10-11H,5-9H2,1-4H3,(H,14,15)
InChIKeyBEWRBNSDMMBOCX-UHFFFAOYSA-N
XLogP1.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methylnonane-3,7-dione
CID 58421184
(5R)-5-methylheptan-3-one
CID 6566014
N-[2,2-dimethyl-3-[2-methyl-3-[[2-(2-oxoethoxy)acetyl]amino]propoxy]propyl]-2,3-dimethylbutanamide
CID 130332966
(5-formamido-2,2,4,4-tetramethylpentyl)carbamothioic S-acid
CID 171500142
2,2-dimethyl-3-(2-methylbutoxy)propanal
CID 86182507
N,2,2-trimethyl-3-(2-methylpropoxy)propan-1-amine
CID 79620527
6-formamido-3,3,5,5-tetramethylhexanoic acid
CID 172574666
N-[3-[3-(butanoylamino)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-3-methylbutanamide
CID 129177621
N-[3-(2,2-dimethylpropoxy)-2,2-dimethylpropyl]propanamide
CID 130332874
5-[tert-butyl(dimethyl)germyl]hexan-3-one
CID 101264597
(3S)-4-ethoxy-3-methylbutanoic acid
CID 59960254
2,6-dimethylheptan-4-one;5-methylheptan-3-one
CID 162014497

Frequently Asked Questions

What is the IUPAC name of N-[2,2-dimethyl-3-(2-methyl-4-oxohexoxy)propyl]formamide?
The IUPAC name of N-[2,2-dimethyl-3-(2-methyl-4-oxohexoxy)propyl]formamide (CID 171557578) is N-[2,2-dimethyl-3-(2-methyl-4-oxohexoxy)propyl]formamide.
What is the SMILES notation for N-[2,2-dimethyl-3-(2-methyl-4-oxohexoxy)propyl]formamide?
The canonical SMILES for N-[2,2-dimethyl-3-(2-methyl-4-oxohexoxy)propyl]formamide is CCC(=O)CC(C)COCC(C)(C)CNC=O.
What is the InChIKey of N-[2,2-dimethyl-3-(2-methyl-4-oxohexoxy)propyl]formamide?
The InChIKey is BEWRBNSDMMBOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-5-12(16)6-11(2)7-17-9-13(3,4)8-14-10-15/h10-11H,5-9H2,1-4H3,(H,14,15).
What are the key properties of N-[2,2-dimethyl-3-(2-methyl-4-oxohexoxy)propyl]formamide?
N-[2,2-dimethyl-3-(2-methyl-4-oxohexoxy)propyl]formamide has a molecular weight of 243.35 g/mol, XLogP of 1.78, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-dimethyl-3-(2-methyl-4-oxohexoxy)propyl]formamide is sourced from PubChem (CID 171557578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).