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

C17H33NO4 — CID 15673746

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoic acid
SMILESCCCCCCCCCCC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C17H33NO4/c1-5-6-7-8-9-10-11-12-13-14(15(19)20)18-16(21)22-17(2,3)4/h14H,5-13H2,1-4H3,(H,18,21)(H,19,20)
InChIKeySZABHIWVVZRYJI-UHFFFAOYSA-N
MW315.45 g/mol
LogP4.50
Rot. Bonds11

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

2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoic acid (PubChem CID 15673746) has the molecular formula C17H33NO4 and a molecular weight of 315.45 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoic acid
PubChem CID15673746
Molecular FormulaC17H33NO4
Molecular Weight315.45 g/mol
Exact Mass315.24
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoic acid
SMILESCCCCCCCCCCC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C17H33NO4/c1-5-6-7-8-9-10-11-12-13-14(15(19)20)18-16(21)22-17(2,3)4/h14H,5-13H2,1-4H3,(H,18,21)(H,19,20)
InChIKeySZABHIWVVZRYJI-UHFFFAOYSA-N
XLogP4.50
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.45
LogP ≤ 54.50
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]dodecanoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoic acid (CID 15673746) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoic acid is CCCCCCCCCCC(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoic acid?
The InChIKey is SZABHIWVVZRYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO4/c1-5-6-7-8-9-10-11-12-13-14(15(19)20)18-16(21)22-17(2,3)4/h14H,5-13H2,1-4H3,(H,18,21)(H,19,20).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoic acid has a molecular weight of 315.45 g/mol, XLogP of 4.50, 11 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]dodecanoic acid is sourced from PubChem (CID 15673746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).