tert-butyl 6-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoate

C15H27NO5 — CID 162018782

IUPACtert-butyl 6-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoate
SMILESCC(C)(C)OC(=O)CC(CCCO)=NC(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO5/c1-14(2,3)20-12(18)10-11(8-7-9-17)16-13(19)21-15(4,5)6/h17H,7-10H2,1-6H3
InChIKeySMJHJAJTXBCZRV-UHFFFAOYSA-N
MW301.38 g/mol
LogP2.87
Rot. Bonds5

About tert-butyl 6-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoate

tert-butyl 6-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoate (PubChem CID 162018782) has the molecular formula C15H27NO5 and a molecular weight of 301.38 g/mol. Its IUPAC name is tert-butyl 6-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoate.

Molecular Properties

Compound Nametert-butyl 6-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoate
PubChem CID162018782
Molecular FormulaC15H27NO5
Molecular Weight301.38 g/mol
Exact Mass301.19
IUPAC Nametert-butyl 6-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoate
SMILESCC(C)(C)OC(=O)CC(CCCO)=NC(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO5/c1-14(2,3)20-12(18)10-11(8-7-9-17)16-13(19)21-15(4,5)6/h17H,7-10H2,1-6H3
InChIKeySMJHJAJTXBCZRV-UHFFFAOYSA-N
XLogP2.87
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]-6-oxohexanoate
CID 91065350
Tert-butyl 10-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylimino]decanoate
CID 147579983
Methyl 5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylimino]pentanoate
CID 163534860
5-Ethoxycarbonyliminoheptanoic acid
CID 173341275
4-[(2-Methylpropan-2-yl)oxycarbonylimino]pentanoic acid
CID 159246381
7-[(2-Methylpropan-2-yl)oxycarbonylimino]octanoic acid
CID 161596889

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoate?
The IUPAC name of tert-butyl 6-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoate (CID 162018782) is tert-butyl 6-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoate.
What is the SMILES notation for tert-butyl 6-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoate?
The canonical SMILES for tert-butyl 6-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoate is CC(C)(C)OC(=O)CC(CCCO)=NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoate?
The InChIKey is SMJHJAJTXBCZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO5/c1-14(2,3)20-12(18)10-11(8-7-9-17)16-13(19)21-15(4,5)6/h17H,7-10H2,1-6H3.
What are the key properties of tert-butyl 6-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoate?
tert-butyl 6-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoate has a molecular weight of 301.38 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoate is sourced from PubChem (CID 162018782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).