tert-butyl N-[2-(hydroxymethyl)-6-methoxy-2-methylhexyl]carbamate

C14H29NO4 — CID 106508788

IUPACtert-butyl N-[2-(hydroxymethyl)-6-methoxy-2-methylhexyl]carbamate
SMILESCOCCCCC(C)(CO)CNC(=O)OC(C)(C)C
InChIInChI=1S/C14H29NO4/c1-13(2,3)19-12(17)15-10-14(4,11-16)8-6-7-9-18-5/h16H,6-11H2,1-5H3,(H,15,17)
InChIKeyBDXSHXCIOXQGQW-UHFFFAOYSA-N
MW275.39 g/mol
LogP2.33
Rot. Bonds8

About tert-butyl N-[2-(hydroxymethyl)-6-methoxy-2-methylhexyl]carbamate

tert-butyl N-[2-(hydroxymethyl)-6-methoxy-2-methylhexyl]carbamate (PubChem CID 106508788) has the molecular formula C14H29NO4 and a molecular weight of 275.39 g/mol. Its IUPAC name is tert-butyl N-[2-(hydroxymethyl)-6-methoxy-2-methylhexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(hydroxymethyl)-6-methoxy-2-methylhexyl]carbamate
PubChem CID106508788
Molecular FormulaC14H29NO4
Molecular Weight275.39 g/mol
Exact Mass275.21
IUPAC Nametert-butyl N-[2-(hydroxymethyl)-6-methoxy-2-methylhexyl]carbamate
SMILESCOCCCCC(C)(CO)CNC(=O)OC(C)(C)C
InChIInChI=1S/C14H29NO4/c1-13(2,3)19-12(17)15-10-14(4,11-16)8-6-7-9-18-5/h16H,6-11H2,1-5H3,(H,15,17)
InChIKeyBDXSHXCIOXQGQW-UHFFFAOYSA-N
XLogP2.33
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-butoxy-2-(hydroxymethyl)-2-methylbutyl]carbamate
CID 106508706
tert-butyl N-[2-(hydroxymethyl)-5-methoxy-2-propylpentyl]carbamate
CID 106507473
2-(cyclopropylmethyl)-6-methoxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid
CID 106490226
tert-butyl N-[2-(hydroxymethyl)-2-methyl-4-propan-2-ylsulfonylbutyl]carbamate
CID 106730843
tert-butyl N-[4,4-difluoro-2-(hydroxymethyl)-2-methylbutyl]carbamate
CID 130901810
tert-butyl N-[4-(2-methoxyethoxy)butyl]carbamate
CID 58725633
tert-butyl N-[2,2-bis(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 12986877
tert-butyl N-(2-ethyl-2-methylbutyl)carbamate
CID 90843997
tert-butyl N-[2-[2-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170538962
tert-butyl N-[2-(hydroxymethyl)-5-methoxypentyl]carbamate
CID 106508903
tert-butyl N-[2-amino-3-hydroxy-2-(hydroxymethyl)propyl]carbamate
CID 154779852
tert-butyl N-[2-(aminomethyl)-2-methylpentyl]carbamate
CID 84726317

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(hydroxymethyl)-6-methoxy-2-methylhexyl]carbamate?
The IUPAC name of tert-butyl N-[2-(hydroxymethyl)-6-methoxy-2-methylhexyl]carbamate (CID 106508788) is tert-butyl N-[2-(hydroxymethyl)-6-methoxy-2-methylhexyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(hydroxymethyl)-6-methoxy-2-methylhexyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(hydroxymethyl)-6-methoxy-2-methylhexyl]carbamate is COCCCCC(C)(CO)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(hydroxymethyl)-6-methoxy-2-methylhexyl]carbamate?
The InChIKey is BDXSHXCIOXQGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO4/c1-13(2,3)19-12(17)15-10-14(4,11-16)8-6-7-9-18-5/h16H,6-11H2,1-5H3,(H,15,17).
What are the key properties of tert-butyl N-[2-(hydroxymethyl)-6-methoxy-2-methylhexyl]carbamate?
tert-butyl N-[2-(hydroxymethyl)-6-methoxy-2-methylhexyl]carbamate has a molecular weight of 275.39 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(hydroxymethyl)-6-methoxy-2-methylhexyl]carbamate is sourced from PubChem (CID 106508788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).