tert-butyl 11-methyl-3-[(2-methylpropan-2-yl)oxycarbonylimino]dodecanoate

C22H41NO4 — CID 159141815

IUPACtert-butyl 11-methyl-3-[(2-methylpropan-2-yl)oxycarbonylimino]dodecanoate
SMILESCC(C)CCCCCCCC(CC(=O)OC(C)(C)C)=NC(=O)OC(C)(C)C
InChIInChI=1S/C22H41NO4/c1-17(2)14-12-10-9-11-13-15-18(16-19(24)26-21(3,4)5)23-20(25)27-22(6,7)8/h17H,9-16H2,1-8H3
InChIKeyVSZAAECGRFGAGV-UHFFFAOYSA-N
MW383.57 g/mol
LogP6.48
Rot. Bonds10

About tert-butyl 11-methyl-3-[(2-methylpropan-2-yl)oxycarbonylimino]dodecanoate

tert-butyl 11-methyl-3-[(2-methylpropan-2-yl)oxycarbonylimino]dodecanoate (PubChem CID 159141815) has the molecular formula C22H41NO4 and a molecular weight of 383.57 g/mol. Its IUPAC name is tert-butyl 11-methyl-3-[(2-methylpropan-2-yl)oxycarbonylimino]dodecanoate.

Molecular Properties

Compound Nametert-butyl 11-methyl-3-[(2-methylpropan-2-yl)oxycarbonylimino]dodecanoate
PubChem CID159141815
Molecular FormulaC22H41NO4
Molecular Weight383.57 g/mol
Exact Mass383.30
IUPAC Nametert-butyl 11-methyl-3-[(2-methylpropan-2-yl)oxycarbonylimino]dodecanoate
SMILESCC(C)CCCCCCCC(CC(=O)OC(C)(C)C)=NC(=O)OC(C)(C)C
InChIInChI=1S/C22H41NO4/c1-17(2)14-12-10-9-11-13-15-18(16-19(24)26-21(3,4)5)23-20(25)27-22(6,7)8/h17H,9-16H2,1-8H3
InChIKeyVSZAAECGRFGAGV-UHFFFAOYSA-N
XLogP6.48
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.57
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-ethyl 6-O-(2-methylbutan-2-yl) (5E)-2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylimino]hexanedioate
CID 144184692
Methyl 3-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 91608318
Tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]non-8-ynoate
CID 147410808
tert-butyl N-(11-methyl-7-oxododecan-3-ylidene)carbamate
CID 158869779

Frequently Asked Questions

What is the IUPAC name of tert-butyl 11-methyl-3-[(2-methylpropan-2-yl)oxycarbonylimino]dodecanoate?
The IUPAC name of tert-butyl 11-methyl-3-[(2-methylpropan-2-yl)oxycarbonylimino]dodecanoate (CID 159141815) is tert-butyl 11-methyl-3-[(2-methylpropan-2-yl)oxycarbonylimino]dodecanoate.
What is the SMILES notation for tert-butyl 11-methyl-3-[(2-methylpropan-2-yl)oxycarbonylimino]dodecanoate?
The canonical SMILES for tert-butyl 11-methyl-3-[(2-methylpropan-2-yl)oxycarbonylimino]dodecanoate is CC(C)CCCCCCCC(CC(=O)OC(C)(C)C)=NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 11-methyl-3-[(2-methylpropan-2-yl)oxycarbonylimino]dodecanoate?
The InChIKey is VSZAAECGRFGAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO4/c1-17(2)14-12-10-9-11-13-15-18(16-19(24)26-21(3,4)5)23-20(25)27-22(6,7)8/h17H,9-16H2,1-8H3.
What are the key properties of tert-butyl 11-methyl-3-[(2-methylpropan-2-yl)oxycarbonylimino]dodecanoate?
tert-butyl 11-methyl-3-[(2-methylpropan-2-yl)oxycarbonylimino]dodecanoate has a molecular weight of 383.57 g/mol, XLogP of 6.48, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 11-methyl-3-[(2-methylpropan-2-yl)oxycarbonylimino]dodecanoate is sourced from PubChem (CID 159141815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).