[6-(2,2-dimethylpropanoylamino)-9-formyloxy-2,4,4,7,7,9-hexamethyldecan-2-yl] acetate

C24H45NO5 — CID 176664870

IUPAC[6-(2,2-dimethylpropanoylamino)-9-formyloxy-2,4,4,7,7,9-hexamethyldecan-2-yl] acetate
SMILESCC(=O)OC(C)(C)CC(C)(C)CC(NC(=O)C(C)(C)C)C(C)(C)CC(C)(C)OC=O
InChIInChI=1S/C24H45NO5/c1-17(27)30-24(11,12)14-21(5,6)13-18(25-19(28)20(2,3)4)22(7,8)15-23(9,10)29-16-26/h16,18H,13-15H2,1-12H3,(H,25,28)
InChIKeyAYHVYZRDVBFODW-UHFFFAOYSA-N
MW427.63 g/mol
LogP5.03
Rot. Bonds11

About [6-(2,2-dimethylpropanoylamino)-9-formyloxy-2,4,4,7,7,9-hexamethyldecan-2-yl] acetate

[6-(2,2-dimethylpropanoylamino)-9-formyloxy-2,4,4,7,7,9-hexamethyldecan-2-yl] acetate (PubChem CID 176664870) has the molecular formula C24H45NO5 and a molecular weight of 427.63 g/mol. Its IUPAC name is [6-(2,2-dimethylpropanoylamino)-9-formyloxy-2,4,4,7,7,9-hexamethyldecan-2-yl] acetate.

Molecular Properties

Compound Name[6-(2,2-dimethylpropanoylamino)-9-formyloxy-2,4,4,7,7,9-hexamethyldecan-2-yl] acetate
PubChem CID176664870
Molecular FormulaC24H45NO5
Molecular Weight427.63 g/mol
Exact Mass427.33
IUPAC Name[6-(2,2-dimethylpropanoylamino)-9-formyloxy-2,4,4,7,7,9-hexamethyldecan-2-yl] acetate
SMILESCC(=O)OC(C)(C)CC(C)(C)CC(NC(=O)C(C)(C)C)C(C)(C)CC(C)(C)OC=O
InChIInChI=1S/C24H45NO5/c1-17(27)30-24(11,12)14-21(5,6)13-18(25-19(28)20(2,3)4)22(7,8)15-23(9,10)29-16-26/h16,18H,13-15H2,1-12H3,(H,25,28)
InChIKeyAYHVYZRDVBFODW-UHFFFAOYSA-N
XLogP5.03
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.63
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [6-(2,2-dimethylpropanoylamino)-9-formyloxy-2,4,4,7,7,9-hexamethyldecan-2-yl] acetate with MolForge

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Related Compounds

(4-acetyloxy-2,4-dimethylpentan-2-yl) acetate;methane
CID 161391637
methyl 4-acetyloxy-2,2,4-trimethylpentanoate
CID 153354555
[5-(hydroxymethyl)-2,4,4-trimethyloctan-2-yl] acetate
CID 178090001
methyl 3-formyloxy-3-methylbutanoate
CID 22368434
(2S)-2-amino-3-(2,4,4,5-tetramethylhexan-2-yloxy)propanoic acid
CID 178049603
(1-amino-2-methylpropan-2-yl) acetate
CID 20827160
(5-hydroxy-2,4,4-trimethylpentan-2-yl) hydrogen carbonate
CID 150990744
(2S)-4-amino-2-(2,2-dimethylpropanoylamino)-4-oxobutanoic acid
CID 30053119
N-ethoxy-2,2-dimethylpropanamide
CID 60717899
(1-amino-2-methylpropan-2-yl) acetate;hydrochloride
CID 86587340
2,2-dimethyl-N-[5-(propanoylamino)hexan-2-yl]propanamide
CID 170029722
5-acetyloxy-2-hydroxy-2,5-dimethyl-3-oxohexanoic acid
CID 87885234

Frequently Asked Questions

What is the IUPAC name of [6-(2,2-dimethylpropanoylamino)-9-formyloxy-2,4,4,7,7,9-hexamethyldecan-2-yl] acetate?
The IUPAC name of [6-(2,2-dimethylpropanoylamino)-9-formyloxy-2,4,4,7,7,9-hexamethyldecan-2-yl] acetate (CID 176664870) is [6-(2,2-dimethylpropanoylamino)-9-formyloxy-2,4,4,7,7,9-hexamethyldecan-2-yl] acetate.
What is the SMILES notation for [6-(2,2-dimethylpropanoylamino)-9-formyloxy-2,4,4,7,7,9-hexamethyldecan-2-yl] acetate?
The canonical SMILES for [6-(2,2-dimethylpropanoylamino)-9-formyloxy-2,4,4,7,7,9-hexamethyldecan-2-yl] acetate is CC(=O)OC(C)(C)CC(C)(C)CC(NC(=O)C(C)(C)C)C(C)(C)CC(C)(C)OC=O.
What is the InChIKey of [6-(2,2-dimethylpropanoylamino)-9-formyloxy-2,4,4,7,7,9-hexamethyldecan-2-yl] acetate?
The InChIKey is AYHVYZRDVBFODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45NO5/c1-17(27)30-24(11,12)14-21(5,6)13-18(25-19(28)20(2,3)4)22(7,8)15-23(9,10)29-16-26/h16,18H,13-15H2,1-12H3,(H,25,28).
What are the key properties of [6-(2,2-dimethylpropanoylamino)-9-formyloxy-2,4,4,7,7,9-hexamethyldecan-2-yl] acetate?
[6-(2,2-dimethylpropanoylamino)-9-formyloxy-2,4,4,7,7,9-hexamethyldecan-2-yl] acetate has a molecular weight of 427.63 g/mol, XLogP of 5.03, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,2-dimethylpropanoylamino)-9-formyloxy-2,4,4,7,7,9-hexamethyldecan-2-yl] acetate is sourced from PubChem (CID 176664870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).