tert-butyl N-[5-hydroxy-2-(hydroxymethyl)-4,4-dimethylpentylidene]carbamate

C13H25NO4 — CID 167004167

IUPACtert-butyl N-[5-hydroxy-2-(hydroxymethyl)-4,4-dimethylpentylidene]carbamate
SMILESCC(C)(CO)CC(C=NC(=O)OC(C)(C)C)CO
InChIInChI=1S/C13H25NO4/c1-12(2,3)18-11(17)14-7-10(8-15)6-13(4,5)9-16/h7,10,15-16H,6,8-9H2,1-5H3
InChIKeySVTKSRQCKFXYHP-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.01
Rot. Bonds5

About tert-butyl N-[5-hydroxy-2-(hydroxymethyl)-4,4-dimethylpentylidene]carbamate

tert-butyl N-[5-hydroxy-2-(hydroxymethyl)-4,4-dimethylpentylidene]carbamate (PubChem CID 167004167) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is tert-butyl N-[5-hydroxy-2-(hydroxymethyl)-4,4-dimethylpentylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-hydroxy-2-(hydroxymethyl)-4,4-dimethylpentylidene]carbamate
PubChem CID167004167
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Nametert-butyl N-[5-hydroxy-2-(hydroxymethyl)-4,4-dimethylpentylidene]carbamate
SMILESCC(C)(CO)CC(C=NC(=O)OC(C)(C)C)CO
InChIInChI=1S/C13H25NO4/c1-12(2,3)18-11(17)14-7-10(8-15)6-13(4,5)9-16/h7,10,15-16H,6,8-9H2,1-5H3
InChIKeySVTKSRQCKFXYHP-UHFFFAOYSA-N
XLogP2.01
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-hydroxy-2-(hydroxymethyl)-4,4-dimethylpentylidene]carbamate?
The IUPAC name of tert-butyl N-[5-hydroxy-2-(hydroxymethyl)-4,4-dimethylpentylidene]carbamate (CID 167004167) is tert-butyl N-[5-hydroxy-2-(hydroxymethyl)-4,4-dimethylpentylidene]carbamate.
What is the SMILES notation for tert-butyl N-[5-hydroxy-2-(hydroxymethyl)-4,4-dimethylpentylidene]carbamate?
The canonical SMILES for tert-butyl N-[5-hydroxy-2-(hydroxymethyl)-4,4-dimethylpentylidene]carbamate is CC(C)(CO)CC(C=NC(=O)OC(C)(C)C)CO.
What is the InChIKey of tert-butyl N-[5-hydroxy-2-(hydroxymethyl)-4,4-dimethylpentylidene]carbamate?
The InChIKey is SVTKSRQCKFXYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-12(2,3)18-11(17)14-7-10(8-15)6-13(4,5)9-16/h7,10,15-16H,6,8-9H2,1-5H3.
What are the key properties of tert-butyl N-[5-hydroxy-2-(hydroxymethyl)-4,4-dimethylpentylidene]carbamate?
tert-butyl N-[5-hydroxy-2-(hydroxymethyl)-4,4-dimethylpentylidene]carbamate has a molecular weight of 259.35 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-hydroxy-2-(hydroxymethyl)-4,4-dimethylpentylidene]carbamate is sourced from PubChem (CID 167004167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).