2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-enoic acid

C13H23NO4 — CID 22556529

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-enoic acid
SMILESC=CCCCCC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H23NO4/c1-5-6-7-8-9-10(11(15)16)14-12(17)18-13(2,3)4/h5,10H,1,6-9H2,2-4H3,(H,14,17)(H,15,16)
InChIKeyLFGCDZGIEOJPMD-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.71
Rot. Bonds7

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-enoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-enoic acid (PubChem CID 22556529) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-enoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-enoic acid
PubChem CID22556529
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-enoic acid
SMILESC=CCCCCC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H23NO4/c1-5-6-7-8-9-10(11(15)16)14-12(17)18-13(2,3)4/h5,10H,1,6-9H2,2-4H3,(H,14,17)(H,15,16)
InChIKeyLFGCDZGIEOJPMD-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 2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-enoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-enoic acid (CID 22556529) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-enoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-enoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-enoic acid is C=CCCCCC(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-enoic acid?
The InChIKey is LFGCDZGIEOJPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-5-6-7-8-9-10(11(15)16)14-12(17)18-13(2,3)4/h5,10H,1,6-9H2,2-4H3,(H,14,17)(H,15,16).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-enoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-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 2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-enoic acid is sourced from PubChem (CID 22556529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).