(E)-7-[formyl-[(2-methylpropan-2-yl)oxy]amino]hept-2-enoic acid

C12H21NO4 — CID 87530853

IUPAC(E)-7-[formyl-[(2-methylpropan-2-yl)oxy]amino]hept-2-enoic acid
SMILESCC(C)(C)ON(C=O)CCCC/C=C/C(=O)O
InChIInChI=1S/C12H21NO4/c1-12(2,3)17-13(10-14)9-7-5-4-6-8-11(15)16/h6,8,10H,4-5,7,9H2,1-3H3,(H,15,16)/b8-6+
InChIKeyIRPJVSCVACGQJJ-SOFGYWHQSA-N
MW243.30 g/mol
LogP1.99
Rot. Bonds8

About (E)-7-[formyl-[(2-methylpropan-2-yl)oxy]amino]hept-2-enoic acid

(E)-7-[formyl-[(2-methylpropan-2-yl)oxy]amino]hept-2-enoic acid (PubChem CID 87530853) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is (E)-7-[formyl-[(2-methylpropan-2-yl)oxy]amino]hept-2-enoic acid.

Molecular Properties

Compound Name(E)-7-[formyl-[(2-methylpropan-2-yl)oxy]amino]hept-2-enoic acid
PubChem CID87530853
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name(E)-7-[formyl-[(2-methylpropan-2-yl)oxy]amino]hept-2-enoic acid
SMILESCC(C)(C)ON(C=O)CCCC/C=C/C(=O)O
InChIInChI=1S/C12H21NO4/c1-12(2,3)17-13(10-14)9-7-5-4-6-8-11(15)16/h6,8,10H,4-5,7,9H2,1-3H3,(H,15,16)/b8-6+
InChIKeyIRPJVSCVACGQJJ-SOFGYWHQSA-N
XLogP1.99
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.99
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-oct-2-enoic acid
CID 5282713
3-[formyl-[(2-methylpropan-2-yl)oxy]amino]propanoic acid
CID 21306999
iron;(E)-oct-2-enoic acid
CID 89456364
undec-2-enoic acid
CID 519180
(E)-oct-2-enoic acid;zirconium
CID 89456417
12-(dimethylamino)dodec-2-enoic acid
CID 91299385
alumane;hexadec-2-enoic acid
CID 174818671
icosa-2,11-dienoic acid
CID 54537818
bis(heptadec-2-enoic acid);zinc
CID 172555643
icosa-2,12-dienoic acid
CID 174301675
octadec-2-enoic acid;hydrochloride
CID 175477245
copper;heptadec-2-enoic acid
CID 174878538

Frequently Asked Questions

What is the IUPAC name of (E)-7-[formyl-[(2-methylpropan-2-yl)oxy]amino]hept-2-enoic acid?
The IUPAC name of (E)-7-[formyl-[(2-methylpropan-2-yl)oxy]amino]hept-2-enoic acid (CID 87530853) is (E)-7-[formyl-[(2-methylpropan-2-yl)oxy]amino]hept-2-enoic acid.
What is the SMILES notation for (E)-7-[formyl-[(2-methylpropan-2-yl)oxy]amino]hept-2-enoic acid?
The canonical SMILES for (E)-7-[formyl-[(2-methylpropan-2-yl)oxy]amino]hept-2-enoic acid is CC(C)(C)ON(C=O)CCCC/C=C/C(=O)O.
What is the InChIKey of (E)-7-[formyl-[(2-methylpropan-2-yl)oxy]amino]hept-2-enoic acid?
The InChIKey is IRPJVSCVACGQJJ-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H21NO4/c1-12(2,3)17-13(10-14)9-7-5-4-6-8-11(15)16/h6,8,10H,4-5,7,9H2,1-3H3,(H,15,16)/b8-6+.
What are the key properties of (E)-7-[formyl-[(2-methylpropan-2-yl)oxy]amino]hept-2-enoic acid?
(E)-7-[formyl-[(2-methylpropan-2-yl)oxy]amino]hept-2-enoic acid has a molecular weight of 243.30 g/mol, XLogP of 1.99, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[formyl-[(2-methylpropan-2-yl)oxy]amino]hept-2-enoic acid is sourced from PubChem (CID 87530853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).