4-O-[2-[2-(2-aminopropan-2-yl)-2,4,4-trimethylpentanoyl]oxyethyl] 1-O-methyl butanedioate

C18H33NO6 — CID 163816956

IUPAC4-O-[2-[2-(2-aminopropan-2-yl)-2,4,4-trimethylpentanoyl]oxyethyl] 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)OCCOC(=O)C(C)(CC(C)(C)C)C(C)(C)N
InChIInChI=1S/C18H33NO6/c1-16(2,3)12-18(6,17(4,5)19)15(22)25-11-10-24-14(21)9-8-13(20)23-7/h8-12,19H2,1-7H3
InChIKeyNSDUXCPPOOWIHE-UHFFFAOYSA-N
MW359.46 g/mol
LogP2.21
Rot. Bonds9

About 4-O-[2-[2-(2-aminopropan-2-yl)-2,4,4-trimethylpentanoyl]oxyethyl] 1-O-methyl butanedioate

4-O-[2-[2-(2-aminopropan-2-yl)-2,4,4-trimethylpentanoyl]oxyethyl] 1-O-methyl butanedioate (PubChem CID 163816956) has the molecular formula C18H33NO6 and a molecular weight of 359.46 g/mol. Its IUPAC name is 4-O-[2-[2-(2-aminopropan-2-yl)-2,4,4-trimethylpentanoyl]oxyethyl] 1-O-methyl butanedioate.

Molecular Properties

Compound Name4-O-[2-[2-(2-aminopropan-2-yl)-2,4,4-trimethylpentanoyl]oxyethyl] 1-O-methyl butanedioate
PubChem CID163816956
Molecular FormulaC18H33NO6
Molecular Weight359.46 g/mol
Exact Mass359.23
IUPAC Name4-O-[2-[2-(2-aminopropan-2-yl)-2,4,4-trimethylpentanoyl]oxyethyl] 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)OCCOC(=O)C(C)(CC(C)(C)C)C(C)(C)N
InChIInChI=1S/C18H33NO6/c1-16(2,3)12-18(6,17(4,5)19)15(22)25-11-10-24-14(21)9-8-13(20)23-7/h8-12,19H2,1-7H3
InChIKeyNSDUXCPPOOWIHE-UHFFFAOYSA-N
XLogP2.21
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-O-[2-[2-(2-aminopropan-2-yl)-2,4,4-trimethylpentanoyl]oxyethyl] 1-O-methyl butanedioate with MolForge

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Related Compounds

4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxy]-4-oxobutanoic acid
CID 89151668
4-O-(3,3-dimethylbutyl) 1-O-methyl butanedioate
CID 59121663
2-hydroxyethyl 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate
CID 123562825
4-[2-[2-(aminomethyl)-2,4,4-trimethylpentanoyl]oxyethoxy]-4-oxobutanoic acid
CID 134503020
4-O-(2,2-dimethylpropanoyloxymethyl) 1-O-methyl butanedioate
CID 90092628
2-hydroxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 87664752
2-(2,2-dimethylpropanoyloxy)ethyl 4-oxopentanoate
CID 122591225
2-(2,2-dimethylpropanoyloxy)ethyl 4,4-dimethylpentanoate
CID 177089265
1-O-(2-aminoethyl) 7-O-ethyl 6-(2-aminopropan-2-yl)-2-[2-(3-methoxy-3-oxopropyl)sulfanyl-2-methylpropyl]-2,3,3,4,4,6-hexamethylheptanedioate
CID 143767433
2-formyloxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 89423770
methyl 6,6-dimethyl-4-oxoheptanoate
CID 13350540
dimethyl pentanedioate;dipropyl butanedioate
CID 174797581

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[2-(2-aminopropan-2-yl)-2,4,4-trimethylpentanoyl]oxyethyl] 1-O-methyl butanedioate?
The IUPAC name of 4-O-[2-[2-(2-aminopropan-2-yl)-2,4,4-trimethylpentanoyl]oxyethyl] 1-O-methyl butanedioate (CID 163816956) is 4-O-[2-[2-(2-aminopropan-2-yl)-2,4,4-trimethylpentanoyl]oxyethyl] 1-O-methyl butanedioate.
What is the SMILES notation for 4-O-[2-[2-(2-aminopropan-2-yl)-2,4,4-trimethylpentanoyl]oxyethyl] 1-O-methyl butanedioate?
The canonical SMILES for 4-O-[2-[2-(2-aminopropan-2-yl)-2,4,4-trimethylpentanoyl]oxyethyl] 1-O-methyl butanedioate is COC(=O)CCC(=O)OCCOC(=O)C(C)(CC(C)(C)C)C(C)(C)N.
What is the InChIKey of 4-O-[2-[2-(2-aminopropan-2-yl)-2,4,4-trimethylpentanoyl]oxyethyl] 1-O-methyl butanedioate?
The InChIKey is NSDUXCPPOOWIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO6/c1-16(2,3)12-18(6,17(4,5)19)15(22)25-11-10-24-14(21)9-8-13(20)23-7/h8-12,19H2,1-7H3.
What are the key properties of 4-O-[2-[2-(2-aminopropan-2-yl)-2,4,4-trimethylpentanoyl]oxyethyl] 1-O-methyl butanedioate?
4-O-[2-[2-(2-aminopropan-2-yl)-2,4,4-trimethylpentanoyl]oxyethyl] 1-O-methyl butanedioate has a molecular weight of 359.46 g/mol, XLogP of 2.21, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[2-(2-aminopropan-2-yl)-2,4,4-trimethylpentanoyl]oxyethyl] 1-O-methyl butanedioate is sourced from PubChem (CID 163816956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).