5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]hexanoic acid

C13H23NO4 — CID 167047260

IUPAC5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]hexanoic acid
SMILESCC(C)CC(C=NC(=O)OC(C)(C)C)CC(=O)O
InChIInChI=1S/C13H23NO4/c1-9(2)6-10(7-11(15)16)8-14-12(17)18-13(3,4)5/h8-10H,6-7H2,1-5H3,(H,15,16)
InChIKeyFQTVEMFSPWJPAL-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.13
Rot. Bonds5

About 5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]hexanoic acid

5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]hexanoic acid (PubChem CID 167047260) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]hexanoic acid.

Molecular Properties

Compound Name5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]hexanoic acid
PubChem CID167047260
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]hexanoic acid
SMILESCC(C)CC(C=NC(=O)OC(C)(C)C)CC(=O)O
InChIInChI=1S/C13H23NO4/c1-9(2)6-10(7-11(15)16)8-14-12(17)18-13(3,4)5/h8-10H,6-7H2,1-5H3,(H,15,16)
InChIKeyFQTVEMFSPWJPAL-UHFFFAOYSA-N
XLogP3.13
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

CID 90705597
CID 90705597
CID 90716006
CID 90716006
CID 90716755
CID 90716755
CID 91052014
CID 91052014
CID 91095338
CID 91095338
CID 91401670
CID 91401670
CID 91404373
CID 91404373
CID 91406098
CID 91406098
CID 144277695
CID 144277695
CID 144467816
CID 144467816
CID 162756458
CID 162756458
CID 163972747
CID 163972747

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]hexanoic acid?
The IUPAC name of 5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]hexanoic acid (CID 167047260) is 5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]hexanoic acid.
What is the SMILES notation for 5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]hexanoic acid?
The canonical SMILES for 5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]hexanoic acid is CC(C)CC(C=NC(=O)OC(C)(C)C)CC(=O)O.
What is the InChIKey of 5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]hexanoic acid?
The InChIKey is FQTVEMFSPWJPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-9(2)6-10(7-11(15)16)8-14-12(17)18-13(3,4)5/h8-10H,6-7H2,1-5H3,(H,15,16).
What are the key properties of 5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]hexanoic acid?
5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]hexanoic acid has a molecular weight of 257.33 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]hexanoic acid is sourced from PubChem (CID 167047260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).