8-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid

C13H23NO4 — CID 54338064

IUPAC8-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid
SMILESCC(C)(C)OC(=O)NCCCCC=CCC(=O)O
InChIInChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-10-8-6-4-5-7-9-11(15)16/h5,7H,4,6,8-10H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyTWYBJJGECLCNQW-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.71
Rot. Bonds7

About 8-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid

8-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid (PubChem CID 54338064) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 8-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid.

Molecular Properties

Compound Name8-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid
PubChem CID54338064
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name8-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid
SMILESCC(C)(C)OC(=O)NCCCCC=CCC(=O)O
InChIInChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-10-8-6-4-5-7-9-11(15)16/h5,7H,4,6,8-10H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyTWYBJJGECLCNQW-UHFFFAOYSA-N
XLogP2.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid?
The IUPAC name of 8-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid (CID 54338064) is 8-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid.
What is the SMILES notation for 8-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid?
The canonical SMILES for 8-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid is CC(C)(C)OC(=O)NCCCCC=CCC(=O)O.
What is the InChIKey of 8-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid?
The InChIKey is TWYBJJGECLCNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-10-8-6-4-5-7-9-11(15)16/h5,7H,4,6,8-10H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of 8-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid?
8-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid has a molecular weight of 257.33 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid is sourced from PubChem (CID 54338064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).