9-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid

C14H27NO4 — CID 4170356

IUPAC9-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid
SMILESCC(C)(C)OC(=O)NCCCCCCCCC(=O)O
InChIInChI=1S/C14H27NO4/c1-14(2,3)19-13(18)15-11-9-7-5-4-6-8-10-12(16)17/h4-11H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyQCCWTNAQYOOPQP-UHFFFAOYSA-N
MW273.37 g/mol
LogP3.33
Rot. Bonds9

About 9-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid

9-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid (PubChem CID 4170356) has the molecular formula C14H27NO4 and a molecular weight of 273.37 g/mol. Its IUPAC name is 9-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid.

Molecular Properties

Compound Name9-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid
PubChem CID4170356
Molecular FormulaC14H27NO4
Molecular Weight273.37 g/mol
Exact Mass273.19
IUPAC Name9-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid
SMILESCC(C)(C)OC(=O)NCCCCCCCCC(=O)O
InChIInChI=1S/C14H27NO4/c1-14(2,3)19-13(18)15-11-9-7-5-4-6-8-10-12(16)17/h4-11H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyQCCWTNAQYOOPQP-UHFFFAOYSA-N
XLogP3.33
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 53.33
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 9-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid?
The IUPAC name of 9-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid (CID 4170356) is 9-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid.
What is the SMILES notation for 9-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid?
The canonical SMILES for 9-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid is CC(C)(C)OC(=O)NCCCCCCCCC(=O)O.
What is the InChIKey of 9-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid?
The InChIKey is QCCWTNAQYOOPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO4/c1-14(2,3)19-13(18)15-11-9-7-5-4-6-8-10-12(16)17/h4-11H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 9-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid?
9-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid has a molecular weight of 273.37 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid is sourced from PubChem (CID 4170356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).