methyl 7-hydroxy-3,4,5,6-tetramethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoate

C17H31NO5 — CID 123928800

IUPACmethyl 7-hydroxy-3,4,5,6-tetramethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoate
SMILESCOC(=O)C(=NC(=O)OC(C)(C)C)C(C)C(C)C(C)C(C)CO
InChIInChI=1S/C17H31NO5/c1-10(9-19)11(2)12(3)13(4)14(15(20)22-8)18-16(21)23-17(5,6)7/h10-13,19H,9H2,1-8H3
InChIKeyUSYDASCXNPEINU-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.07
Rot. Bonds6

About methyl 7-hydroxy-3,4,5,6-tetramethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoate

methyl 7-hydroxy-3,4,5,6-tetramethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoate (PubChem CID 123928800) has the molecular formula C17H31NO5 and a molecular weight of 329.44 g/mol. Its IUPAC name is methyl 7-hydroxy-3,4,5,6-tetramethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoate.

Molecular Properties

Compound Namemethyl 7-hydroxy-3,4,5,6-tetramethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoate
PubChem CID123928800
Molecular FormulaC17H31NO5
Molecular Weight329.44 g/mol
Exact Mass329.22
IUPAC Namemethyl 7-hydroxy-3,4,5,6-tetramethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoate
SMILESCOC(=O)C(=NC(=O)OC(C)(C)C)C(C)C(C)C(C)C(C)CO
InChIInChI=1S/C17H31NO5/c1-10(9-19)11(2)12(3)13(4)14(15(20)22-8)18-16(21)23-17(5,6)7/h10-13,19H,9H2,1-8H3
InChIKeyUSYDASCXNPEINU-UHFFFAOYSA-N
XLogP3.07
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.07
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

3,5-Dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid
CID 90705597
Methyl 4,6-dihydroxy-3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoate
CID 123498860
ethane;(4E)-4-ethoxycarbonylimino-3-ethyloctanoic acid
CID 143779592
4-[(2-Methylpropan-2-yl)oxycarbonylimino]cyclohexane-1-carboxylic acid
CID 144740521
tert-butyl (NZ)-N-[(3S,8S)-3,8-bis(hydroxymethyl)-2,9-dimethyl-6-oxodecan-5-ylidene]carbamate
CID 145485147
(1S)-3-[(2-methylpropan-2-yl)oxycarbonylimino]cyclohexane-1-carboxylic acid
CID 158905559
(4E)-4-ethoxycarbonylimino-3-ethyloctanoic acid
CID 143779593

Frequently Asked Questions

What is the IUPAC name of methyl 7-hydroxy-3,4,5,6-tetramethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoate?
The IUPAC name of methyl 7-hydroxy-3,4,5,6-tetramethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoate (CID 123928800) is methyl 7-hydroxy-3,4,5,6-tetramethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoate.
What is the SMILES notation for methyl 7-hydroxy-3,4,5,6-tetramethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoate?
The canonical SMILES for methyl 7-hydroxy-3,4,5,6-tetramethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoate is COC(=O)C(=NC(=O)OC(C)(C)C)C(C)C(C)C(C)C(C)CO.
What is the InChIKey of methyl 7-hydroxy-3,4,5,6-tetramethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoate?
The InChIKey is USYDASCXNPEINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO5/c1-10(9-19)11(2)12(3)13(4)14(15(20)22-8)18-16(21)23-17(5,6)7/h10-13,19H,9H2,1-8H3.
What are the key properties of methyl 7-hydroxy-3,4,5,6-tetramethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoate?
methyl 7-hydroxy-3,4,5,6-tetramethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoate has a molecular weight of 329.44 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-hydroxy-3,4,5,6-tetramethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoate is sourced from PubChem (CID 123928800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).