3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propyl methanesulfonate

C15H31NO8S — CID 163276223

IUPAC3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propyl methanesulfonate
SMILESCC(C)(C)OC(=O)NCCOCCOCCOCCCOS(C)(=O)=O
InChIInChI=1S/C15H31NO8S/c1-15(2,3)24-14(17)16-6-9-21-11-13-22-12-10-20-7-5-8-23-25(4,18)19/h5-13H2,1-4H3,(H,16,17)
InChIKeyJCQISJQAHBILLK-UHFFFAOYSA-N
MW385.48 g/mol
LogP0.93
Rot. Bonds14

About 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propyl methanesulfonate

3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propyl methanesulfonate (PubChem CID 163276223) has the molecular formula C15H31NO8S and a molecular weight of 385.48 g/mol. Its IUPAC name is 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propyl methanesulfonate.

Molecular Properties

Compound Name3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propyl methanesulfonate
PubChem CID163276223
Molecular FormulaC15H31NO8S
Molecular Weight385.48 g/mol
Exact Mass385.18
IUPAC Name3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propyl methanesulfonate
SMILESCC(C)(C)OC(=O)NCCOCCOCCOCCCOS(C)(=O)=O
InChIInChI=1S/C15H31NO8S/c1-15(2,3)24-14(17)16-6-9-21-11-13-22-12-10-20-7-5-8-23-25(4,18)19/h5-13H2,1-4H3,(H,16,17)
InChIKeyJCQISJQAHBILLK-UHFFFAOYSA-N
XLogP0.93
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 89421745
tert-butyl N-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154659295
tert-butyl N-[2-[2-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170538962
tert-butyl N-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethyl]carbamate
CID 177120478
tert-butyl N-[2-[2-[2-[5-[2-(2-propoxyethoxy)ethoxy]pentoxy]ethoxy]ethoxy]ethyl]carbamate
CID 159536089
tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate
CID 159460097
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 126480541
tert-butyl N-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl]carbamate
CID 157037033
tert-butyl N-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170540588
2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 11660330
ethane;2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]acetic acid
CID 142814707
tert-butyl N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]carbamate;molecular hydrogen
CID 177223683

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propyl methanesulfonate?
The IUPAC name of 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propyl methanesulfonate (CID 163276223) is 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propyl methanesulfonate.
What is the SMILES notation for 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propyl methanesulfonate?
The canonical SMILES for 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propyl methanesulfonate is CC(C)(C)OC(=O)NCCOCCOCCOCCCOS(C)(=O)=O.
What is the InChIKey of 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propyl methanesulfonate?
The InChIKey is JCQISJQAHBILLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO8S/c1-15(2,3)24-14(17)16-6-9-21-11-13-22-12-10-20-7-5-8-23-25(4,18)19/h5-13H2,1-4H3,(H,16,17).
What are the key properties of 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propyl methanesulfonate?
3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propyl methanesulfonate has a molecular weight of 385.48 g/mol, XLogP of 0.93, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propyl methanesulfonate is sourced from PubChem (CID 163276223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).