hexadecyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C23H45NO4 — CID 54136324

IUPAChexadecyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCCCCCCCCCCCCCCCCOC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-21(25)20-24-22(26)28-23(2,3)4/h5-20H2,1-4H3,(H,24,26)
InChIKeyNXYNIIDOIFOTOZ-UHFFFAOYSA-N
MW399.62 g/mol
LogP6.54
Rot. Bonds17

About hexadecyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

hexadecyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 54136324) has the molecular formula C23H45NO4 and a molecular weight of 399.62 g/mol. Its IUPAC name is hexadecyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Namehexadecyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID54136324
Molecular FormulaC23H45NO4
Molecular Weight399.62 g/mol
Exact Mass399.33
IUPAC Namehexadecyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCCCCCCCCCCCCCCCCOC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-21(25)20-24-22(26)28-23(2,3)4/h5-20H2,1-4H3,(H,24,26)
InChIKeyNXYNIIDOIFOTOZ-UHFFFAOYSA-N
XLogP6.54
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.62
LogP ≤ 56.54
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

octyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 59559115
hexyl 2-(ethoxycarbonylamino)acetate
CID 6421848
tridecyl 2-(ethoxycarbonylamino)acetate
CID 6421885
pentyl 2-(butoxycarbonylamino)acetate
CID 6422768
4-nitrooxybutyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 59287782
tert-butyl N-nonylcarbamate;ethane
CID 168941348
2-(2-ethoxyethoxy)ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 156835456
tert-butyl heptyl carbonate
CID 14883661
tert-butyl dodecyl carbonate
CID 13437280
2-(hydrazinecarbonyloxy)ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 135302819
tert-butyl N-pentylcarbamate;bis(pentane)
CID 171066640
undecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate
CID 91693601

Frequently Asked Questions

What is the IUPAC name of hexadecyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of hexadecyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 54136324) is hexadecyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for hexadecyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for hexadecyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is CCCCCCCCCCCCCCCCOC(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of hexadecyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is NXYNIIDOIFOTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-21(25)20-24-22(26)28-23(2,3)4/h5-20H2,1-4H3,(H,24,26).
What are the key properties of hexadecyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
hexadecyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 399.62 g/mol, XLogP of 6.54, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 54136324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).