didodecyl 4-(3-dodecoxy-3-oxopropyl)-8-(tetradecanoyloxymethyl)undecanedioate

C65H124O8 — CID 58105556

IUPACdidodecyl 4-(3-dodecoxy-3-oxopropyl)-8-(tetradecanoyloxymethyl)undecanedioate
SMILESCCCCCCCCCCCCCC(=O)OCC(CCCC(CCC(=O)OCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C65H124O8/c1-5-9-13-17-21-25-29-30-34-38-42-49-62(66)73-59-61(52-55-65(69)72-58-45-41-37-33-28-24-20-16-12-8-4)48-46-47-60(50-53-63(67)70-56-43-39-35-31-26-22-18-14-10-6-2)51-54-64(68)71-57-44-40-36-32-27-23-19-15-11-7-3/h60-61H,5-59H2,1-4H3
InChIKeyWSKTYPBOADDCCU-UHFFFAOYSA-N
MW1033.70 g/mol
LogP20.37
Rot. Bonds60

About didodecyl 4-(3-dodecoxy-3-oxopropyl)-8-(tetradecanoyloxymethyl)undecanedioate

didodecyl 4-(3-dodecoxy-3-oxopropyl)-8-(tetradecanoyloxymethyl)undecanedioate (PubChem CID 58105556) has the molecular formula C65H124O8 and a molecular weight of 1033.70 g/mol. Its IUPAC name is didodecyl 4-(3-dodecoxy-3-oxopropyl)-8-(tetradecanoyloxymethyl)undecanedioate.

Molecular Properties

Compound Namedidodecyl 4-(3-dodecoxy-3-oxopropyl)-8-(tetradecanoyloxymethyl)undecanedioate
PubChem CID58105556
Molecular FormulaC65H124O8
Molecular Weight1033.70 g/mol
Exact Mass1032.93
IUPAC Namedidodecyl 4-(3-dodecoxy-3-oxopropyl)-8-(tetradecanoyloxymethyl)undecanedioate
SMILESCCCCCCCCCCCCCC(=O)OCC(CCCC(CCC(=O)OCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C65H124O8/c1-5-9-13-17-21-25-29-30-34-38-42-49-62(66)73-59-61(52-55-65(69)72-58-45-41-37-33-28-24-20-16-12-8-4)48-46-47-60(50-53-63(67)70-56-43-39-35-31-26-22-18-14-10-6-2)51-54-64(68)71-57-44-40-36-32-27-23-19-15-11-7-3/h60-61H,5-59H2,1-4H3
InChIKeyWSKTYPBOADDCCU-UHFFFAOYSA-N
XLogP20.37
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds60
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001033.70
LogP ≤ 520.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of didodecyl 4-(3-dodecoxy-3-oxopropyl)-8-(tetradecanoyloxymethyl)undecanedioate?
The IUPAC name of didodecyl 4-(3-dodecoxy-3-oxopropyl)-8-(tetradecanoyloxymethyl)undecanedioate (CID 58105556) is didodecyl 4-(3-dodecoxy-3-oxopropyl)-8-(tetradecanoyloxymethyl)undecanedioate.
What is the SMILES notation for didodecyl 4-(3-dodecoxy-3-oxopropyl)-8-(tetradecanoyloxymethyl)undecanedioate?
The canonical SMILES for didodecyl 4-(3-dodecoxy-3-oxopropyl)-8-(tetradecanoyloxymethyl)undecanedioate is CCCCCCCCCCCCCC(=O)OCC(CCCC(CCC(=O)OCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCC.
What is the InChIKey of didodecyl 4-(3-dodecoxy-3-oxopropyl)-8-(tetradecanoyloxymethyl)undecanedioate?
The InChIKey is WSKTYPBOADDCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H124O8/c1-5-9-13-17-21-25-29-30-34-38-42-49-62(66)73-59-61(52-55-65(69)72-58-45-41-37-33-28-24-20-16-12-8-4)48-46-47-60(50-53-63(67)70-56-43-39-35-31-26-22-18-14-10-6-2)51-54-64(68)71-57-44-40-36-32-27-23-19-15-11-7-3/h60-61H,5-59H2,1-4H3.
What are the key properties of didodecyl 4-(3-dodecoxy-3-oxopropyl)-8-(tetradecanoyloxymethyl)undecanedioate?
didodecyl 4-(3-dodecoxy-3-oxopropyl)-8-(tetradecanoyloxymethyl)undecanedioate has a molecular weight of 1033.70 g/mol, XLogP of 20.37, 60 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for didodecyl 4-(3-dodecoxy-3-oxopropyl)-8-(tetradecanoyloxymethyl)undecanedioate is sourced from PubChem (CID 58105556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).