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

C13H25NO4 — CID 158645780

IUPACtert-butyl N-[2-(4-oxohexoxy)ethyl]carbamate
SMILESCCC(=O)CCCOCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO4/c1-5-11(15)7-6-9-17-10-8-14-12(16)18-13(2,3)4/h5-10H2,1-4H3,(H,14,16)
InChIKeySZBHMPQDIGCZCH-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.29
Rot. Bonds8

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

tert-butyl N-[2-(4-oxohexoxy)ethyl]carbamate (PubChem CID 158645780) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is tert-butyl N-[2-(4-oxohexoxy)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-oxohexoxy)ethyl]carbamate
PubChem CID158645780
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Nametert-butyl N-[2-(4-oxohexoxy)ethyl]carbamate
SMILESCCC(=O)CCCOCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO4/c1-5-11(15)7-6-9-17-10-8-14-12(16)18-13(2,3)4/h5-10H2,1-4H3,(H,14,16)
InChIKeySZBHMPQDIGCZCH-UHFFFAOYSA-N
XLogP2.29
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid
CID 87434108
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-[5-[2-(2-propoxyethoxy)ethoxy]pentoxy]ethoxy]ethoxy]ethyl]carbamate
CID 159536089
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-[2-(3-methoxypropoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170538962
tert-butyl N-[3-(2-propoxyethoxy)propyl]carbamate
CID 161198588
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 51341057
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 75534948
tert-butyl N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]carbamate;molecular hydrogen
CID 177223683
tert-butyl N-[3-(3-propoxypropoxy)propyl]carbamate
CID 170396360
tert-butyl N-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170540588
tert-butyl N-[2-[2-(pentylamino)ethoxy]ethyl]carbamate
CID 167579388

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-oxohexoxy)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-oxohexoxy)ethyl]carbamate (CID 158645780) is tert-butyl N-[2-(4-oxohexoxy)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-oxohexoxy)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-oxohexoxy)ethyl]carbamate is CCC(=O)CCCOCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(4-oxohexoxy)ethyl]carbamate?
The InChIKey is SZBHMPQDIGCZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-5-11(15)7-6-9-17-10-8-14-12(16)18-13(2,3)4/h5-10H2,1-4H3,(H,14,16).
What are the key properties of tert-butyl N-[2-(4-oxohexoxy)ethyl]carbamate?
tert-butyl N-[2-(4-oxohexoxy)ethyl]carbamate has a molecular weight of 259.35 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-oxohexoxy)ethyl]carbamate is sourced from PubChem (CID 158645780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).