2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxononanoic acid

C14H25NO5 — CID 122200626

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxononanoic acid
SMILESCC(=O)CCCCCC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H25NO5/c1-10(16)8-6-5-7-9-11(12(17)18)15-13(19)20-14(2,3)4/h11H,5-9H2,1-4H3,(H,15,19)(H,17,18)
InChIKeyKZKYSBGFAXFTBU-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.50
Rot. Bonds8

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxononanoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxononanoic acid (PubChem CID 122200626) has the molecular formula C14H25NO5 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxononanoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxononanoic acid
PubChem CID122200626
Molecular FormulaC14H25NO5
Molecular Weight287.36 g/mol
Exact Mass287.17
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxononanoic acid
SMILESCC(=O)CCCCCC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H25NO5/c1-10(16)8-6-5-7-9-11(12(17)18)15-13(19)20-14(2,3)4/h11H,5-9H2,1-4H3,(H,15,19)(H,17,18)
InChIKeyKZKYSBGFAXFTBU-UHFFFAOYSA-N
XLogP2.50
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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]-8-oxononanoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxononanoic acid (CID 122200626) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxononanoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxononanoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxononanoic acid is CC(=O)CCCCCC(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxononanoic acid?
The InChIKey is KZKYSBGFAXFTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO5/c1-10(16)8-6-5-7-9-11(12(17)18)15-13(19)20-14(2,3)4/h11H,5-9H2,1-4H3,(H,15,19)(H,17,18).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxononanoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxononanoic acid has a molecular weight of 287.36 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxononanoic acid is sourced from PubChem (CID 122200626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).