methyl 2-[3-[2-(4-methoxybutoxymethyl)-3-(3-methoxypropoxy)-2-(3-methoxypropoxymethyl)propoxy]propyl]-6-[3-(3-methoxypropoxy)-2,2-bis(3-methoxypropoxymethyl)propoxy]hexanoate

C45H90O16 — CID 161409757

IUPACmethyl 2-[3-[2-(4-methoxybutoxymethyl)-3-(3-methoxypropoxy)-2-(3-methoxypropoxymethyl)propoxy]propyl]-6-[3-(3-methoxypropoxy)-2,2-bis(3-methoxypropoxymethyl)propoxy]hexanoate
SMILESCOCCCCOCC(COCCCOC)(COCCCOC)COCCCC(CCCCOCC(COCCCOC)(COCCCOC)COCCCOC)C(=O)OC
InChIInChI=1S/C45H90O16/c1-47-20-10-11-27-55-35-44(37-57-29-13-21-48-2,38-58-30-14-22-49-3)36-56-28-12-19-42(43(46)53-7)18-8-9-26-54-34-45(39-59-31-15-23-50-4,40-60-32-16-24-51-5)41-61-33-17-25-52-6/h42H,8-41H2,1-7H3
InChIKeyBIZGJZFVKMZKTF-UHFFFAOYSA-N
MW887.20 g/mol
LogP5.44
Rot. Bonds51

About methyl 2-[3-[2-(4-methoxybutoxymethyl)-3-(3-methoxypropoxy)-2-(3-methoxypropoxymethyl)propoxy]propyl]-6-[3-(3-methoxypropoxy)-2,2-bis(3-methoxypropoxymethyl)propoxy]hexanoate

methyl 2-[3-[2-(4-methoxybutoxymethyl)-3-(3-methoxypropoxy)-2-(3-methoxypropoxymethyl)propoxy]propyl]-6-[3-(3-methoxypropoxy)-2,2-bis(3-methoxypropoxymethyl)propoxy]hexanoate (PubChem CID 161409757) has the molecular formula C45H90O16 and a molecular weight of 887.20 g/mol. Its IUPAC name is methyl 2-[3-[2-(4-methoxybutoxymethyl)-3-(3-methoxypropoxy)-2-(3-methoxypropoxymethyl)propoxy]propyl]-6-[3-(3-methoxypropoxy)-2,2-bis(3-methoxypropoxymethyl)propoxy]hexanoate.

Molecular Properties

Compound Namemethyl 2-[3-[2-(4-methoxybutoxymethyl)-3-(3-methoxypropoxy)-2-(3-methoxypropoxymethyl)propoxy]propyl]-6-[3-(3-methoxypropoxy)-2,2-bis(3-methoxypropoxymethyl)propoxy]hexanoate
PubChem CID161409757
Molecular FormulaC45H90O16
Molecular Weight887.20 g/mol
Exact Mass886.62
IUPAC Namemethyl 2-[3-[2-(4-methoxybutoxymethyl)-3-(3-methoxypropoxy)-2-(3-methoxypropoxymethyl)propoxy]propyl]-6-[3-(3-methoxypropoxy)-2,2-bis(3-methoxypropoxymethyl)propoxy]hexanoate
SMILESCOCCCCOCC(COCCCOC)(COCCCOC)COCCCC(CCCCOCC(COCCCOC)(COCCCOC)COCCCOC)C(=O)OC
InChIInChI=1S/C45H90O16/c1-47-20-10-11-27-55-35-44(37-57-29-13-21-48-2,38-58-30-14-22-49-3)36-56-28-12-19-42(43(46)53-7)18-8-9-26-54-34-45(39-59-31-15-23-50-4,40-60-32-16-24-51-5)41-61-33-17-25-52-6/h42H,8-41H2,1-7H3
InChIKeyBIZGJZFVKMZKTF-UHFFFAOYSA-N
XLogP5.44
TPSA155.52 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds51
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.20
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze methyl 2-[3-[2-(4-methoxybutoxymethyl)-3-(3-methoxypropoxy)-2-(3-methoxypropoxymethyl)propoxy]propyl]-6-[3-(3-methoxypropoxy)-2,2-bis(3-methoxypropoxymethyl)propoxy]hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-(4-methoxybutoxymethyl)-3-(3-methoxypropoxy)-2-(3-methoxypropoxymethyl)propoxy]propyl]-6-[3-(3-methoxypropoxy)-2,2-bis(3-methoxypropoxymethyl)propoxy]hexanoate?
The IUPAC name of methyl 2-[3-[2-(4-methoxybutoxymethyl)-3-(3-methoxypropoxy)-2-(3-methoxypropoxymethyl)propoxy]propyl]-6-[3-(3-methoxypropoxy)-2,2-bis(3-methoxypropoxymethyl)propoxy]hexanoate (CID 161409757) is methyl 2-[3-[2-(4-methoxybutoxymethyl)-3-(3-methoxypropoxy)-2-(3-methoxypropoxymethyl)propoxy]propyl]-6-[3-(3-methoxypropoxy)-2,2-bis(3-methoxypropoxymethyl)propoxy]hexanoate.
What is the SMILES notation for methyl 2-[3-[2-(4-methoxybutoxymethyl)-3-(3-methoxypropoxy)-2-(3-methoxypropoxymethyl)propoxy]propyl]-6-[3-(3-methoxypropoxy)-2,2-bis(3-methoxypropoxymethyl)propoxy]hexanoate?
The canonical SMILES for methyl 2-[3-[2-(4-methoxybutoxymethyl)-3-(3-methoxypropoxy)-2-(3-methoxypropoxymethyl)propoxy]propyl]-6-[3-(3-methoxypropoxy)-2,2-bis(3-methoxypropoxymethyl)propoxy]hexanoate is COCCCCOCC(COCCCOC)(COCCCOC)COCCCC(CCCCOCC(COCCCOC)(COCCCOC)COCCCOC)C(=O)OC.
What is the InChIKey of methyl 2-[3-[2-(4-methoxybutoxymethyl)-3-(3-methoxypropoxy)-2-(3-methoxypropoxymethyl)propoxy]propyl]-6-[3-(3-methoxypropoxy)-2,2-bis(3-methoxypropoxymethyl)propoxy]hexanoate?
The InChIKey is BIZGJZFVKMZKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H90O16/c1-47-20-10-11-27-55-35-44(37-57-29-13-21-48-2,38-58-30-14-22-49-3)36-56-28-12-19-42(43(46)53-7)18-8-9-26-54-34-45(39-59-31-15-23-50-4,40-60-32-16-24-51-5)41-61-33-17-25-52-6/h42H,8-41H2,1-7H3.
What are the key properties of methyl 2-[3-[2-(4-methoxybutoxymethyl)-3-(3-methoxypropoxy)-2-(3-methoxypropoxymethyl)propoxy]propyl]-6-[3-(3-methoxypropoxy)-2,2-bis(3-methoxypropoxymethyl)propoxy]hexanoate?
methyl 2-[3-[2-(4-methoxybutoxymethyl)-3-(3-methoxypropoxy)-2-(3-methoxypropoxymethyl)propoxy]propyl]-6-[3-(3-methoxypropoxy)-2,2-bis(3-methoxypropoxymethyl)propoxy]hexanoate has a molecular weight of 887.20 g/mol, XLogP of 5.44, 51 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-(4-methoxybutoxymethyl)-3-(3-methoxypropoxy)-2-(3-methoxypropoxymethyl)propoxy]propyl]-6-[3-(3-methoxypropoxy)-2,2-bis(3-methoxypropoxymethyl)propoxy]hexanoate is sourced from PubChem (CID 161409757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).