2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoic acid

C21H41NO4 — CID 15673745

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoic acid
SMILESCCCCCCCCCCCCCCC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C21H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19(23)24)22-20(25)26-21(2,3)4/h18H,5-17H2,1-4H3,(H,22,25)(H,23,24)
InChIKeyIUWRBNUWOCNQKM-UHFFFAOYSA-N
MW371.56 g/mol
LogP6.06
Rot. Bonds15

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoic acid (PubChem CID 15673745) has the molecular formula C21H41NO4 and a molecular weight of 371.56 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoic acid
PubChem CID15673745
Molecular FormulaC21H41NO4
Molecular Weight371.56 g/mol
Exact Mass371.30
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoic acid
SMILESCCCCCCCCCCCCCCC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C21H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19(23)24)22-20(25)26-21(2,3)4/h18H,5-17H2,1-4H3,(H,22,25)(H,23,24)
InChIKeyIUWRBNUWOCNQKM-UHFFFAOYSA-N
XLogP6.06
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.56
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoic acid (CID 15673745) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoic acid is CCCCCCCCCCCCCCC(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoic acid?
The InChIKey is IUWRBNUWOCNQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19(23)24)22-20(25)26-21(2,3)4/h18H,5-17H2,1-4H3,(H,22,25)(H,23,24).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoic acid has a molecular weight of 371.56 g/mol, XLogP of 6.06, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoic acid is sourced from PubChem (CID 15673745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).