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

C20H39NO4 — CID 52943126

IUPACmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]tetradecanoate
SMILESCCCCCCCCCCCCC(NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C20H39NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17(18(22)24-5)21-19(23)25-20(2,3)4/h17H,6-16H2,1-5H3,(H,21,23)
InChIKeyCANMFHDDABPZDR-UHFFFAOYSA-N
MW357.54 g/mol
LogP5.36
Rot. Bonds13

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

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]tetradecanoate (PubChem CID 52943126) has the molecular formula C20H39NO4 and a molecular weight of 357.54 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]tetradecanoate.

Molecular Properties

Compound Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]tetradecanoate
PubChem CID52943126
Molecular FormulaC20H39NO4
Molecular Weight357.54 g/mol
Exact Mass357.29
IUPAC Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]tetradecanoate
SMILESCCCCCCCCCCCCC(NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C20H39NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17(18(22)24-5)21-19(23)25-20(2,3)4/h17H,6-16H2,1-5H3,(H,21,23)
InChIKeyCANMFHDDABPZDR-UHFFFAOYSA-N
XLogP5.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.54
LogP ≤ 55.36
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]tetradecanoate?
The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]tetradecanoate (CID 52943126) is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]tetradecanoate.
What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]tetradecanoate?
The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]tetradecanoate is CCCCCCCCCCCCC(NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]tetradecanoate?
The InChIKey is CANMFHDDABPZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17(18(22)24-5)21-19(23)25-20(2,3)4/h17H,6-16H2,1-5H3,(H,21,23).
What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]tetradecanoate?
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]tetradecanoate has a molecular weight of 357.54 g/mol, XLogP of 5.36, 13 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]tetradecanoate is sourced from PubChem (CID 52943126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).