7-[formyl-[(2-methylpropan-2-yl)oxy]amino]heptanoic acid

C12H23NO4 — CID 19996329

IUPAC7-[formyl-[(2-methylpropan-2-yl)oxy]amino]heptanoic acid
SMILESCC(C)(C)ON(C=O)CCCCCCC(=O)O
InChIInChI=1S/C12H23NO4/c1-12(2,3)17-13(10-14)9-7-5-4-6-8-11(15)16/h10H,4-9H2,1-3H3,(H,15,16)
InChIKeyHGXZNEOSMNKSGD-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.21
Rot. Bonds9

About 7-[formyl-[(2-methylpropan-2-yl)oxy]amino]heptanoic acid

7-[formyl-[(2-methylpropan-2-yl)oxy]amino]heptanoic acid (PubChem CID 19996329) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 7-[formyl-[(2-methylpropan-2-yl)oxy]amino]heptanoic acid.

Molecular Properties

Compound Name7-[formyl-[(2-methylpropan-2-yl)oxy]amino]heptanoic acid
PubChem CID19996329
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name7-[formyl-[(2-methylpropan-2-yl)oxy]amino]heptanoic acid
SMILESCC(C)(C)ON(C=O)CCCCCCC(=O)O
InChIInChI=1S/C12H23NO4/c1-12(2,3)17-13(10-14)9-7-5-4-6-8-11(15)16/h10H,4-9H2,1-3H3,(H,15,16)
InChIKeyHGXZNEOSMNKSGD-UHFFFAOYSA-N
XLogP2.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[formyl-[(2-methylpropan-2-yl)oxy]amino]heptanoic acid?
The IUPAC name of 7-[formyl-[(2-methylpropan-2-yl)oxy]amino]heptanoic acid (CID 19996329) is 7-[formyl-[(2-methylpropan-2-yl)oxy]amino]heptanoic acid.
What is the SMILES notation for 7-[formyl-[(2-methylpropan-2-yl)oxy]amino]heptanoic acid?
The canonical SMILES for 7-[formyl-[(2-methylpropan-2-yl)oxy]amino]heptanoic acid is CC(C)(C)ON(C=O)CCCCCCC(=O)O.
What is the InChIKey of 7-[formyl-[(2-methylpropan-2-yl)oxy]amino]heptanoic acid?
The InChIKey is HGXZNEOSMNKSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-12(2,3)17-13(10-14)9-7-5-4-6-8-11(15)16/h10H,4-9H2,1-3H3,(H,15,16).
What are the key properties of 7-[formyl-[(2-methylpropan-2-yl)oxy]amino]heptanoic acid?
7-[formyl-[(2-methylpropan-2-yl)oxy]amino]heptanoic acid has a molecular weight of 245.32 g/mol, XLogP of 2.21, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[formyl-[(2-methylpropan-2-yl)oxy]amino]heptanoic acid is sourced from PubChem (CID 19996329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).