methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoate

C22H43NO4 — CID 52941907

IUPACmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoate
SMILESCCCCCCCCCCCCCCC(NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C22H43NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20(24)26-5)23-21(25)27-22(2,3)4/h19H,6-18H2,1-5H3,(H,23,25)
InChIKeyIGJIEJMLPNRSSA-UHFFFAOYSA-N
MW385.59 g/mol
LogP6.14
Rot. Bonds15

About methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoate

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoate (PubChem CID 52941907) has the molecular formula C22H43NO4 and a molecular weight of 385.59 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoate.

Molecular Properties

Compound Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoate
PubChem CID52941907
Molecular FormulaC22H43NO4
Molecular Weight385.59 g/mol
Exact Mass385.32
IUPAC Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoate
SMILESCCCCCCCCCCCCCCC(NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C22H43NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20(24)26-5)23-21(25)27-22(2,3)4/h19H,6-18H2,1-5H3,(H,23,25)
InChIKeyIGJIEJMLPNRSSA-UHFFFAOYSA-N
XLogP6.14
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.59
LogP ≤ 56.14
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 methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoate?
The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoate (CID 52941907) is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoate.
What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoate?
The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoate is CCCCCCCCCCCCCCC(NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoate?
The InChIKey is IGJIEJMLPNRSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20(24)26-5)23-21(25)27-22(2,3)4/h19H,6-18H2,1-5H3,(H,23,25).
What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoate?
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoate has a molecular weight of 385.59 g/mol, XLogP of 6.14, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoate is sourced from PubChem (CID 52941907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).