3-[formyl(oxan-2-yloxy)amino]-2-(2-methylpropyl)hexanoic acid

C16H29NO5 — CID 21256833

IUPAC3-[formyl(oxan-2-yloxy)amino]-2-(2-methylpropyl)hexanoic acid
SMILESCCCC(C(CC(C)C)C(=O)O)N(C=O)OC1CCCCO1
InChIInChI=1S/C16H29NO5/c1-4-7-14(13(16(19)20)10-12(2)3)17(11-18)22-15-8-5-6-9-21-15/h11-15H,4-10H2,1-3H3,(H,19,20)
InChIKeyOENNDEIHRBLIQB-UHFFFAOYSA-N
MW315.41 g/mol
LogP2.82
Rot. Bonds10

About 3-[formyl(oxan-2-yloxy)amino]-2-(2-methylpropyl)hexanoic acid

3-[formyl(oxan-2-yloxy)amino]-2-(2-methylpropyl)hexanoic acid (PubChem CID 21256833) has the molecular formula C16H29NO5 and a molecular weight of 315.41 g/mol. Its IUPAC name is 3-[formyl(oxan-2-yloxy)amino]-2-(2-methylpropyl)hexanoic acid.

Molecular Properties

Compound Name3-[formyl(oxan-2-yloxy)amino]-2-(2-methylpropyl)hexanoic acid
PubChem CID21256833
Molecular FormulaC16H29NO5
Molecular Weight315.41 g/mol
Exact Mass315.20
IUPAC Name3-[formyl(oxan-2-yloxy)amino]-2-(2-methylpropyl)hexanoic acid
SMILESCCCC(C(CC(C)C)C(=O)O)N(C=O)OC1CCCCO1
InChIInChI=1S/C16H29NO5/c1-4-7-14(13(16(19)20)10-12(2)3)17(11-18)22-15-8-5-6-9-21-15/h11-15H,4-10H2,1-3H3,(H,19,20)
InChIKeyOENNDEIHRBLIQB-UHFFFAOYSA-N
XLogP2.82
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 3-[formyl(oxan-2-yloxy)amino]-2-(2-methylpropyl)hexanoic acid?
The IUPAC name of 3-[formyl(oxan-2-yloxy)amino]-2-(2-methylpropyl)hexanoic acid (CID 21256833) is 3-[formyl(oxan-2-yloxy)amino]-2-(2-methylpropyl)hexanoic acid.
What is the SMILES notation for 3-[formyl(oxan-2-yloxy)amino]-2-(2-methylpropyl)hexanoic acid?
The canonical SMILES for 3-[formyl(oxan-2-yloxy)amino]-2-(2-methylpropyl)hexanoic acid is CCCC(C(CC(C)C)C(=O)O)N(C=O)OC1CCCCO1.
What is the InChIKey of 3-[formyl(oxan-2-yloxy)amino]-2-(2-methylpropyl)hexanoic acid?
The InChIKey is OENNDEIHRBLIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO5/c1-4-7-14(13(16(19)20)10-12(2)3)17(11-18)22-15-8-5-6-9-21-15/h11-15H,4-10H2,1-3H3,(H,19,20).
What are the key properties of 3-[formyl(oxan-2-yloxy)amino]-2-(2-methylpropyl)hexanoic acid?
3-[formyl(oxan-2-yloxy)amino]-2-(2-methylpropyl)hexanoic acid has a molecular weight of 315.41 g/mol, XLogP of 2.82, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[formyl(oxan-2-yloxy)amino]-2-(2-methylpropyl)hexanoic acid is sourced from PubChem (CID 21256833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).