tert-butyl N-[4-ethyl-2-(hydroxymethyl)-2-propylhexyl]carbamate

C17H35NO3 — CID 106507447

IUPACtert-butyl N-[4-ethyl-2-(hydroxymethyl)-2-propylhexyl]carbamate
SMILESCCCC(CO)(CNC(=O)OC(C)(C)C)CC(CC)CC
InChIInChI=1S/C17H35NO3/c1-7-10-17(13-19,11-14(8-2)9-3)12-18-15(20)21-16(4,5)6/h14,19H,7-13H2,1-6H3,(H,18,20)
InChIKeyFIHPVFXPUKVDFQ-UHFFFAOYSA-N
MW301.47 g/mol
LogP4.12
Rot. Bonds9

About tert-butyl N-[4-ethyl-2-(hydroxymethyl)-2-propylhexyl]carbamate

tert-butyl N-[4-ethyl-2-(hydroxymethyl)-2-propylhexyl]carbamate (PubChem CID 106507447) has the molecular formula C17H35NO3 and a molecular weight of 301.47 g/mol. Its IUPAC name is tert-butyl N-[4-ethyl-2-(hydroxymethyl)-2-propylhexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-ethyl-2-(hydroxymethyl)-2-propylhexyl]carbamate
PubChem CID106507447
Molecular FormulaC17H35NO3
Molecular Weight301.47 g/mol
Exact Mass301.26
IUPAC Nametert-butyl N-[4-ethyl-2-(hydroxymethyl)-2-propylhexyl]carbamate
SMILESCCCC(CO)(CNC(=O)OC(C)(C)C)CC(CC)CC
InChIInChI=1S/C17H35NO3/c1-7-10-17(13-19,11-14(8-2)9-3)12-18-15(20)21-16(4,5)6/h14,19H,7-13H2,1-6H3,(H,18,20)
InChIKeyFIHPVFXPUKVDFQ-UHFFFAOYSA-N
XLogP4.12
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.47
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-(hydroxymethyl)-2-propyldecyl]carbamate
CID 106507449
tert-butyl N-[2-(hydroxymethyl)-2-(2-methylpropyl)heptyl]carbamate
CID 106507949
tert-butyl N-[2,2-bis(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 12986877
tert-butyl N-[2-(hydroxymethyl)-5-methoxy-2-propylpentyl]carbamate
CID 106507473
tert-butyl N-[2-(2-ethylsulfanylethyl)-2-(hydroxymethyl)pentyl]carbamate
CID 106507524
tert-butyl N-[5-ethylsulfanyl-2-(hydroxymethyl)-2-propylpentyl]carbamate
CID 106507472
tert-butyl N-[2-(hydroxymethyl)-5-methoxy-5-methyl-2-(2-methylpropyl)hexyl]carbamate
CID 106507987
tert-butyl N-[2-(hydroxymethyl)-2-[(5-methyloxolan-2-yl)methyl]pentyl]carbamate
CID 106507460
tert-butyl N-[3-hydroxy-2-(hydroxymethyl)-2-methylhexyl]carbamate
CID 163443382
tert-butyl N-[2-(hydroxymethyl)-2-[2-(oxolan-2-yl)ethyl]pentyl]carbamate
CID 106507509
tert-butyl N-[2-[(5-bromothiophen-2-yl)methyl]-2-(hydroxymethyl)pentyl]carbamate
CID 106507452
tert-butyl N-[4,4-difluoro-2-(hydroxymethyl)-2-methylbutyl]carbamate
CID 130901810

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-ethyl-2-(hydroxymethyl)-2-propylhexyl]carbamate?
The IUPAC name of tert-butyl N-[4-ethyl-2-(hydroxymethyl)-2-propylhexyl]carbamate (CID 106507447) is tert-butyl N-[4-ethyl-2-(hydroxymethyl)-2-propylhexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-ethyl-2-(hydroxymethyl)-2-propylhexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-ethyl-2-(hydroxymethyl)-2-propylhexyl]carbamate is CCCC(CO)(CNC(=O)OC(C)(C)C)CC(CC)CC.
What is the InChIKey of tert-butyl N-[4-ethyl-2-(hydroxymethyl)-2-propylhexyl]carbamate?
The InChIKey is FIHPVFXPUKVDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NO3/c1-7-10-17(13-19,11-14(8-2)9-3)12-18-15(20)21-16(4,5)6/h14,19H,7-13H2,1-6H3,(H,18,20).
What are the key properties of tert-butyl N-[4-ethyl-2-(hydroxymethyl)-2-propylhexyl]carbamate?
tert-butyl N-[4-ethyl-2-(hydroxymethyl)-2-propylhexyl]carbamate has a molecular weight of 301.47 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-ethyl-2-(hydroxymethyl)-2-propylhexyl]carbamate is sourced from PubChem (CID 106507447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).