11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoic acid

C16H31NO4 — CID 4229290

IUPAC11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoic acid
SMILESCC(C)(C)OC(=O)NCCCCCCCCCCC(=O)O
InChIInChI=1S/C16H31NO4/c1-16(2,3)21-15(20)17-13-11-9-7-5-4-6-8-10-12-14(18)19/h4-13H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyHPTPZJBSQUULAV-UHFFFAOYSA-N
MW301.43 g/mol
LogP4.11
Rot. Bonds11

About 11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoic acid

11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoic acid (PubChem CID 4229290) has the molecular formula C16H31NO4 and a molecular weight of 301.43 g/mol. Its IUPAC name is 11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoic acid.

Molecular Properties

Compound Name11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoic acid
PubChem CID4229290
Molecular FormulaC16H31NO4
Molecular Weight301.43 g/mol
Exact Mass301.23
IUPAC Name11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoic acid
SMILESCC(C)(C)OC(=O)NCCCCCCCCCCC(=O)O
InChIInChI=1S/C16H31NO4/c1-16(2,3)21-15(20)17-13-11-9-7-5-4-6-8-10-12-14(18)19/h4-13H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyHPTPZJBSQUULAV-UHFFFAOYSA-N
XLogP4.11
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 54.11
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 11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoic acid?
The IUPAC name of 11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoic acid (CID 4229290) is 11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoic acid.
What is the SMILES notation for 11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoic acid?
The canonical SMILES for 11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoic acid is CC(C)(C)OC(=O)NCCCCCCCCCCC(=O)O.
What is the InChIKey of 11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoic acid?
The InChIKey is HPTPZJBSQUULAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO4/c1-16(2,3)21-15(20)17-13-11-9-7-5-4-6-8-10-12-14(18)19/h4-13H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoic acid?
11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoic acid has a molecular weight of 301.43 g/mol, XLogP of 4.11, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoic acid is sourced from PubChem (CID 4229290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).