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

C48H87NO15 — CID 91553093

IUPAC1-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
SMILESCC(C)(C)OCCC(C)(C)OC(=O)CCCC(=O)OCCN(CCOC(=O)CCCC(=O)OC(C)(C)CCOC(C)(C)C)CCOC(=O)CCCC(=O)OC(C)(C)CCOC(C)(C)C
InChIInChI=1S/C48H87NO15/c1-43(2,3)59-31-25-46(10,11)62-40(53)22-16-19-37(50)56-34-28-49(29-35-57-38(51)20-17-23-41(54)63-47(12,13)26-32-60-44(4,5)6)30-36-58-39(52)21-18-24-42(55)64-48(14,15)27-33-61-45(7,8)9/h16-36H2,1-15H3
InChIKeyKRLQPRIDNHZHSI-UHFFFAOYSA-N
MW918.22 g/mol
LogP8.01
Rot. Bonds33

About 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

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 (PubChem CID 91553093) has the molecular formula C48H87NO15 and a molecular weight of 918.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID91553093
Molecular FormulaC48H87NO15
Molecular Weight918.22 g/mol
Exact Mass917.61
IUPAC Name1-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
SMILESCC(C)(C)OCCC(C)(C)OC(=O)CCCC(=O)OCCN(CCOC(=O)CCCC(=O)OC(C)(C)CCOC(C)(C)C)CCOC(=O)CCCC(=O)OC(C)(C)CCOC(C)(C)C
InChIInChI=1S/C48H87NO15/c1-43(2,3)59-31-25-46(10,11)62-40(53)22-16-19-37(50)56-34-28-49(29-35-57-38(51)20-17-23-41(54)63-47(12,13)26-32-60-44(4,5)6)30-36-58-39(52)21-18-24-42(55)64-48(14,15)27-33-61-45(7,8)9/h16-36H2,1-15H3
InChIKeyKRLQPRIDNHZHSI-UHFFFAOYSA-N
XLogP8.01
TPSA188.73 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds33
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500918.22
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] (E)-tetradec-9-enoate
CID 87726601
[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] hydrogen carbonate
CID 88896989
(3-methyl-3-propanoyloxybutyl) hexanoate
CID 90907036
5-O-tert-butyl 1-O-(2-hydroxyethyl) pentanedioate
CID 151067581
methane;2-[(2-methylpropan-2-yl)oxy]ethyl pentanoate
CID 174484867
6-O-(2-methylbutan-2-yl) 1-O-[2-(2-methylbutan-2-yloxy)ethyl] hexanedioate
CID 88904975
ditert-butyl pentanedioate
CID 3016405
2-(diethylamino)ethyl pentanoate
CID 14795466
2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl tetradecanoate
CID 137363747
[2-amino-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]pentan-2-yl] 7-hydroxy-7-methyloctanoate
CID 139322734
2-[bis(2-chloroethyl)amino]ethyl hexanoate
CID 14580000
heptadecan-9-yl 8-[2-(8-bromooctanoyloxy)ethyl-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]amino]octanoate
CID 146483772

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OCCC(C)(C)OC(=O)CCCC(=O)OCCN(CCOC(=O)CCCC(=O)OC(C)(C)CCOC(C)(C)C)CCOC(=O)CCCC(=O)OC(C)(C)CCOC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is KRLQPRIDNHZHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H87NO15/c1-43(2,3)59-31-25-46(10,11)62-40(53)22-16-19-37(50)56-34-28-49(29-35-57-38(51)20-17-23-41(54)63-47(12,13)26-32-60-44(4,5)6)30-36-58-39(52)21-18-24-42(55)64-48(14,15)27-33-61-45(7,8)9/h16-36H2,1-15H3.
What are the key properties of 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?
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 has a molecular weight of 918.22 g/mol, XLogP of 8.01, 33 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91553093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).