6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C11H20NO4- — CID 7021861

IUPAC6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC(C)(C)OC(=O)NCCCCCC(=O)[O-]
InChIInChI=1S/C11H21NO4/c1-11(2,3)16-10(15)12-8-6-4-5-7-9(13)14/h4-8H2,1-3H3,(H,12,15)(H,13,14)/p-1
InChIKeyRUFDYIJGNPVTAY-UHFFFAOYSA-M
MW230.28 g/mol
LogP0.82
Rot. Bonds6

About 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 7021861) has the molecular formula C11H20NO4- and a molecular weight of 230.28 g/mol. Its IUPAC name is 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Name6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID7021861
Molecular FormulaC11H20NO4-
Molecular Weight230.28 g/mol
Exact Mass230.14
IUPAC Name6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC(C)(C)OC(=O)NCCCCCC(=O)[O-]
InChIInChI=1S/C11H21NO4/c1-11(2,3)16-10(15)12-8-6-4-5-7-9(13)14/h4-8H2,1-3H3,(H,12,15)(H,13,14)/p-1
InChIKeyRUFDYIJGNPVTAY-UHFFFAOYSA-M
XLogP0.82
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 50.82
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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Frequently Asked Questions

What is the IUPAC name of 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 7021861) is 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CC(C)(C)OC(=O)NCCCCCC(=O)[O-].
What is the InChIKey of 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is RUFDYIJGNPVTAY-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H21NO4/c1-11(2,3)16-10(15)12-8-6-4-5-7-9(13)14/h4-8H2,1-3H3,(H,12,15)(H,13,14)/p-1.
What are the key properties of 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 230.28 g/mol, XLogP of 0.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 7021861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).