[2-amino-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]pentan-2-yl] 7-hydroxy-7-methyloctanoate

C20H41NO4 — CID 139322734

IUPAC[2-amino-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]pentan-2-yl] 7-hydroxy-7-methyloctanoate
SMILESCC(C)(O)CCCCCC(=O)OC(C)(N)C(C)(C)CCOC(C)(C)C
InChIInChI=1S/C20H41NO4/c1-17(2,3)24-15-14-18(4,5)20(8,21)25-16(22)12-10-9-11-13-19(6,7)23/h23H,9-15,21H2,1-8H3
InChIKeyYJWOQFPRVUIYQY-UHFFFAOYSA-N
MW359.55 g/mol
LogP4.16
Rot. Bonds11

About [2-amino-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]pentan-2-yl] 7-hydroxy-7-methyloctanoate

[2-amino-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]pentan-2-yl] 7-hydroxy-7-methyloctanoate (PubChem CID 139322734) has the molecular formula C20H41NO4 and a molecular weight of 359.55 g/mol. Its IUPAC name is [2-amino-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]pentan-2-yl] 7-hydroxy-7-methyloctanoate.

Molecular Properties

Compound Name[2-amino-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]pentan-2-yl] 7-hydroxy-7-methyloctanoate
PubChem CID139322734
Molecular FormulaC20H41NO4
Molecular Weight359.55 g/mol
Exact Mass359.30
IUPAC Name[2-amino-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]pentan-2-yl] 7-hydroxy-7-methyloctanoate
SMILESCC(C)(O)CCCCCC(=O)OC(C)(N)C(C)(C)CCOC(C)(C)C
InChIInChI=1S/C20H41NO4/c1-17(2,3)24-15-14-18(4,5)20(8,21)25-16(22)12-10-9-11-13-19(6,7)23/h23H,9-15,21H2,1-8H3
InChIKeyYJWOQFPRVUIYQY-UHFFFAOYSA-N
XLogP4.16
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.55
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 6-hydroxy-6-methylheptanoate
CID 118561760
[7-(5-hydroxy-5-methylhexoxy)-2,7-dimethyloctan-2-yl] 7-(6-hydroxyhexanoyloxy)-7-methyloctanoate
CID 154973162
(4-hydroxy-2-methylbutan-2-yl) 6-hydroxy-6-methylheptanoate
CID 134597294
(2-methyl-4-prop-2-enoyloxybutan-2-yl) 7-hydroxy-7-methyloctanoate
CID 129212226
[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] (E)-tetradec-9-enoate
CID 87726601
tert-butyl 7-amino-7-oxoheptanoate
CID 88902812
9-methylnonadecan-9-yl octadecanoate
CID 87086259
1-O-[2-[bis[2-[5-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-5-oxopentanoyl]oxyethyl]amino]ethyl] 5-O-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] pentanedioate
CID 91553093
2-methylbutan-2-yl 7-amino-7-methyloctanoate
CID 163421014
14-hydroxy-14-methylpentadecanoic acid
CID 548142
7-O-amino 1-O-tert-butyl heptanedioate
CID 87227654
1,1-diaminoethyl octadecanoate
CID 18692830

Frequently Asked Questions

What is the IUPAC name of [2-amino-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]pentan-2-yl] 7-hydroxy-7-methyloctanoate?
The IUPAC name of [2-amino-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]pentan-2-yl] 7-hydroxy-7-methyloctanoate (CID 139322734) is [2-amino-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]pentan-2-yl] 7-hydroxy-7-methyloctanoate.
What is the SMILES notation for [2-amino-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]pentan-2-yl] 7-hydroxy-7-methyloctanoate?
The canonical SMILES for [2-amino-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]pentan-2-yl] 7-hydroxy-7-methyloctanoate is CC(C)(O)CCCCCC(=O)OC(C)(N)C(C)(C)CCOC(C)(C)C.
What is the InChIKey of [2-amino-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]pentan-2-yl] 7-hydroxy-7-methyloctanoate?
The InChIKey is YJWOQFPRVUIYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41NO4/c1-17(2,3)24-15-14-18(4,5)20(8,21)25-16(22)12-10-9-11-13-19(6,7)23/h23H,9-15,21H2,1-8H3.
What are the key properties of [2-amino-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]pentan-2-yl] 7-hydroxy-7-methyloctanoate?
[2-amino-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]pentan-2-yl] 7-hydroxy-7-methyloctanoate has a molecular weight of 359.55 g/mol, XLogP of 4.16, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]pentan-2-yl] 7-hydroxy-7-methyloctanoate is sourced from PubChem (CID 139322734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).