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

C24H47NO4 — CID 52941908

IUPACmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]octadecanoate
SMILESCCCCCCCCCCCCCCCCC(NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C24H47NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22(26)28-5)25-23(27)29-24(2,3)4/h21H,6-20H2,1-5H3,(H,25,27)
InChIKeyWFIUCUDLPVLVFK-UHFFFAOYSA-N
MW413.64 g/mol
LogP6.92
Rot. Bonds17

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

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]octadecanoate (PubChem CID 52941908) has the molecular formula C24H47NO4 and a molecular weight of 413.64 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]octadecanoate.

Molecular Properties

Compound Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]octadecanoate
PubChem CID52941908
Molecular FormulaC24H47NO4
Molecular Weight413.64 g/mol
Exact Mass413.35
IUPAC Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]octadecanoate
SMILESCCCCCCCCCCCCCCCCC(NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C24H47NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22(26)28-5)25-23(27)29-24(2,3)4/h21H,6-20H2,1-5H3,(H,25,27)
InChIKeyWFIUCUDLPVLVFK-UHFFFAOYSA-N
XLogP6.92
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.64
LogP ≤ 56.92
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]octadecanoate?
The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]octadecanoate (CID 52941908) is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]octadecanoate.
What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]octadecanoate?
The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]octadecanoate is CCCCCCCCCCCCCCCCC(NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]octadecanoate?
The InChIKey is WFIUCUDLPVLVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22(26)28-5)25-23(27)29-24(2,3)4/h21H,6-20H2,1-5H3,(H,25,27).
What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]octadecanoate?
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]octadecanoate has a molecular weight of 413.64 g/mol, XLogP of 6.92, 17 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]octadecanoate is sourced from PubChem (CID 52941908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).