dodecyl 11-[2-(11-dodecoxy-11-oxoundecoxy)-4-methoxyphenoxy]undecanoate

C53H96O7 — CID 58828272

IUPACdodecyl 11-[2-(11-dodecoxy-11-oxoundecoxy)-4-methoxyphenoxy]undecanoate
SMILESCCCCCCCCCCCCOC(=O)CCCCCCCCCCOc1ccc(OC)cc1OCCCCCCCCCCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C53H96O7/c1-4-6-8-10-12-14-18-26-32-38-46-59-52(54)40-34-28-22-16-20-24-30-36-44-57-50-43-42-49(56-3)48-51(50)58-45-37-31-25-21-17-23-29-35-41-53(55)60-47-39-33-27-19-15-13-11-9-7-5-2/h42-43,48H,4-41,44-47H2,1-3H3
InChIKeyISMRYDSIUFBWLH-UHFFFAOYSA-N
MW845.34 g/mol
LogP16.40
Rot. Bonds47

About dodecyl 11-[2-(11-dodecoxy-11-oxoundecoxy)-4-methoxyphenoxy]undecanoate

dodecyl 11-[2-(11-dodecoxy-11-oxoundecoxy)-4-methoxyphenoxy]undecanoate (PubChem CID 58828272) has the molecular formula C53H96O7 and a molecular weight of 845.34 g/mol. Its IUPAC name is dodecyl 11-[2-(11-dodecoxy-11-oxoundecoxy)-4-methoxyphenoxy]undecanoate.

Molecular Properties

Compound Namedodecyl 11-[2-(11-dodecoxy-11-oxoundecoxy)-4-methoxyphenoxy]undecanoate
PubChem CID58828272
Molecular FormulaC53H96O7
Molecular Weight845.34 g/mol
Exact Mass844.72
IUPAC Namedodecyl 11-[2-(11-dodecoxy-11-oxoundecoxy)-4-methoxyphenoxy]undecanoate
SMILESCCCCCCCCCCCCOC(=O)CCCCCCCCCCOc1ccc(OC)cc1OCCCCCCCCCCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C53H96O7/c1-4-6-8-10-12-14-18-26-32-38-46-59-52(54)40-34-28-22-16-20-24-30-36-44-57-50-43-42-49(56-3)48-51(50)58-45-37-31-25-21-17-23-29-35-41-53(55)60-47-39-33-27-19-15-13-11-9-7-5-2/h42-43,48H,4-41,44-47H2,1-3H3
InChIKeyISMRYDSIUFBWLH-UHFFFAOYSA-N
XLogP16.40
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds47
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.34
LogP ≤ 516.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dodecyl 11-[2-(11-dodecoxy-11-oxoundecoxy)-4-methoxyphenoxy]undecanoate with MolForge

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Related Compounds

6-O-(4-methoxyphenyl) 1-O-octyl hexanedioate
CID 91712340
(4-methoxy-2-nonanoyloxyphenyl) nonanoate
CID 140675759
(2-decanoyloxy-4-decoxyphenyl) decanoate
CID 140675721
(2-decanoyloxy-4-nonoxyphenyl) decanoate
CID 140675613
(2-heptanoyloxy-4-heptoxyphenyl) heptanoate
CID 90024653
1-O-heptyl 4-O-[6-[4-methoxy-2-[6-(2-methylprop-2-enoyloxy)hexoxycarbonyl]phenoxy]hexyl] butanedioate
CID 59147863
4-O-(4-methoxyphenyl) 1-O-nonyl butanedioate
CID 91712260
1-O-butyl 7-O-dodecyl heptanedioate
CID 91732656
butyl octadecanoate;octyl hexadecanoate
CID 175006742
1-O-butyl 7-O-nonyl heptanedioate
CID 91732654
1-O-butyl 6-O-decyl hexanedioate
CID 3018277
8-[4-(8-decanoyloxyoctoxy)-3-[4-(dimethylamino)butanoyloxymethyl]phenoxy]octyl decanoate
CID 118916477

Frequently Asked Questions

What is the IUPAC name of dodecyl 11-[2-(11-dodecoxy-11-oxoundecoxy)-4-methoxyphenoxy]undecanoate?
The IUPAC name of dodecyl 11-[2-(11-dodecoxy-11-oxoundecoxy)-4-methoxyphenoxy]undecanoate (CID 58828272) is dodecyl 11-[2-(11-dodecoxy-11-oxoundecoxy)-4-methoxyphenoxy]undecanoate.
What is the SMILES notation for dodecyl 11-[2-(11-dodecoxy-11-oxoundecoxy)-4-methoxyphenoxy]undecanoate?
The canonical SMILES for dodecyl 11-[2-(11-dodecoxy-11-oxoundecoxy)-4-methoxyphenoxy]undecanoate is CCCCCCCCCCCCOC(=O)CCCCCCCCCCOc1ccc(OC)cc1OCCCCCCCCCCC(=O)OCCCCCCCCCCCC.
What is the InChIKey of dodecyl 11-[2-(11-dodecoxy-11-oxoundecoxy)-4-methoxyphenoxy]undecanoate?
The InChIKey is ISMRYDSIUFBWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H96O7/c1-4-6-8-10-12-14-18-26-32-38-46-59-52(54)40-34-28-22-16-20-24-30-36-44-57-50-43-42-49(56-3)48-51(50)58-45-37-31-25-21-17-23-29-35-41-53(55)60-47-39-33-27-19-15-13-11-9-7-5-2/h42-43,48H,4-41,44-47H2,1-3H3.
What are the key properties of dodecyl 11-[2-(11-dodecoxy-11-oxoundecoxy)-4-methoxyphenoxy]undecanoate?
dodecyl 11-[2-(11-dodecoxy-11-oxoundecoxy)-4-methoxyphenoxy]undecanoate has a molecular weight of 845.34 g/mol, XLogP of 16.40, 47 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 11-[2-(11-dodecoxy-11-oxoundecoxy)-4-methoxyphenoxy]undecanoate is sourced from PubChem (CID 58828272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).