N-[5-[2-(2,2-dimethylpentoxy)propan-2-yloxy]-2,4,4-trimethylpentan-2-yl]-3,5,5-trimethyl-7-oxooctanamide

C29H57NO4 — CID 170058659

IUPACN-[5-[2-(2,2-dimethylpentoxy)propan-2-yloxy]-2,4,4-trimethylpentan-2-yl]-3,5,5-trimethyl-7-oxooctanamide
SMILESCCCC(C)(C)COC(C)(C)OCC(C)(C)CC(C)(C)NC(=O)CC(C)CC(C)(C)CC(C)=O
InChIInChI=1S/C29H57NO4/c1-14-15-25(4,5)20-33-29(12,13)34-21-27(8,9)19-28(10,11)30-24(32)16-22(2)17-26(6,7)18-23(3)31/h22H,14-21H2,1-13H3,(H,30,32)
InChIKeyPFXBFRPLOHPVBE-UHFFFAOYSA-N
MW483.78 g/mol
LogP7.31
Rot. Bonds17

About N-[5-[2-(2,2-dimethylpentoxy)propan-2-yloxy]-2,4,4-trimethylpentan-2-yl]-3,5,5-trimethyl-7-oxooctanamide

N-[5-[2-(2,2-dimethylpentoxy)propan-2-yloxy]-2,4,4-trimethylpentan-2-yl]-3,5,5-trimethyl-7-oxooctanamide (PubChem CID 170058659) has the molecular formula C29H57NO4 and a molecular weight of 483.78 g/mol. Its IUPAC name is N-[5-[2-(2,2-dimethylpentoxy)propan-2-yloxy]-2,4,4-trimethylpentan-2-yl]-3,5,5-trimethyl-7-oxooctanamide.

Molecular Properties

Compound NameN-[5-[2-(2,2-dimethylpentoxy)propan-2-yloxy]-2,4,4-trimethylpentan-2-yl]-3,5,5-trimethyl-7-oxooctanamide
PubChem CID170058659
Molecular FormulaC29H57NO4
Molecular Weight483.78 g/mol
Exact Mass483.43
IUPAC NameN-[5-[2-(2,2-dimethylpentoxy)propan-2-yloxy]-2,4,4-trimethylpentan-2-yl]-3,5,5-trimethyl-7-oxooctanamide
SMILESCCCC(C)(C)COC(C)(C)OCC(C)(C)CC(C)(C)NC(=O)CC(C)CC(C)(C)CC(C)=O
InChIInChI=1S/C29H57NO4/c1-14-15-25(4,5)20-33-29(12,13)34-21-27(8,9)19-28(10,11)30-24(32)16-22(2)17-26(6,7)18-23(3)31/h22H,14-21H2,1-13H3,(H,30,32)
InChIKeyPFXBFRPLOHPVBE-UHFFFAOYSA-N
XLogP7.31
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.78
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(2,4,4-trimethylheptan-2-yl)acetamide
CID 170293406
3,5,5-trimethyl-N-(2-methylpropyl)-6-[2-[3,3,5-trimethyl-5-(3-methylbut-3-enoylamino)hexoxy]ethoxy]hexanamide
CID 170009845
N-(4-hydroxy-2-methylbutan-2-yl)-3,5,5-trimethylhexanamide
CID 115968914
N-(1-hydroxy-2-methylpropan-2-yl)-3,5,5-trimethylhexanamide
CID 43500958
N-(4-hydroxy-2-methylbutan-2-yl)-3-methylpentanamide
CID 114875470
4-(2,2-dimethylpentoxy)-3,3-dimethyl-N-propan-2-ylbutanamide
CID 178168451
3-methyl-N-(2,4,4-trimethylpentan-2-yl)butanamide
CID 17381763
3,5,5,6-tetramethyl-N-[2-(3,3,5-trimethylhexanoylamino)butan-2-yl]heptanamide
CID 167176337
2-propan-2-yloxyethyl 2-methyl-2-(2,2,4,4-tetramethylheptoxy)propanoate
CID 135188610
3-(3-aminobutanoylamino)-3-methylbutanoic acid
CID 64684104
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3,5,5-trimethylhexanamide
CID 61120416
methanamine;propane;2,2,3-trimethyl-N-(2,2,4,4-tetramethyl-6-oxoheptyl)butanamide
CID 144742394

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2,2-dimethylpentoxy)propan-2-yloxy]-2,4,4-trimethylpentan-2-yl]-3,5,5-trimethyl-7-oxooctanamide?
The IUPAC name of N-[5-[2-(2,2-dimethylpentoxy)propan-2-yloxy]-2,4,4-trimethylpentan-2-yl]-3,5,5-trimethyl-7-oxooctanamide (CID 170058659) is N-[5-[2-(2,2-dimethylpentoxy)propan-2-yloxy]-2,4,4-trimethylpentan-2-yl]-3,5,5-trimethyl-7-oxooctanamide.
What is the SMILES notation for N-[5-[2-(2,2-dimethylpentoxy)propan-2-yloxy]-2,4,4-trimethylpentan-2-yl]-3,5,5-trimethyl-7-oxooctanamide?
The canonical SMILES for N-[5-[2-(2,2-dimethylpentoxy)propan-2-yloxy]-2,4,4-trimethylpentan-2-yl]-3,5,5-trimethyl-7-oxooctanamide is CCCC(C)(C)COC(C)(C)OCC(C)(C)CC(C)(C)NC(=O)CC(C)CC(C)(C)CC(C)=O.
What is the InChIKey of N-[5-[2-(2,2-dimethylpentoxy)propan-2-yloxy]-2,4,4-trimethylpentan-2-yl]-3,5,5-trimethyl-7-oxooctanamide?
The InChIKey is PFXBFRPLOHPVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H57NO4/c1-14-15-25(4,5)20-33-29(12,13)34-21-27(8,9)19-28(10,11)30-24(32)16-22(2)17-26(6,7)18-23(3)31/h22H,14-21H2,1-13H3,(H,30,32).
What are the key properties of N-[5-[2-(2,2-dimethylpentoxy)propan-2-yloxy]-2,4,4-trimethylpentan-2-yl]-3,5,5-trimethyl-7-oxooctanamide?
N-[5-[2-(2,2-dimethylpentoxy)propan-2-yloxy]-2,4,4-trimethylpentan-2-yl]-3,5,5-trimethyl-7-oxooctanamide has a molecular weight of 483.78 g/mol, XLogP of 7.31, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(2,2-dimethylpentoxy)propan-2-yloxy]-2,4,4-trimethylpentan-2-yl]-3,5,5-trimethyl-7-oxooctanamide is sourced from PubChem (CID 170058659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).