1-O-dodecyl 11-O-[(E)-tetradec-12-enyl] 8-(3-dodecoxy-3-oxopropyl)-4-[3-(dodecylamino)-3-oxopropyl]undecanedioate

C67H127NO7 — CID 118655879

IUPAC1-O-dodecyl 11-O-[(E)-tetradec-12-enyl] 8-(3-dodecoxy-3-oxopropyl)-4-[3-(dodecylamino)-3-oxopropyl]undecanedioate
SMILESC/C=C/CCCCCCCCCCCOC(=O)CCC(CCCC(CCC(=O)NCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C67H127NO7/c1-5-9-13-17-21-25-29-30-34-38-42-46-61-75-67(72)57-53-63(52-56-66(71)74-60-45-41-37-33-28-24-20-16-12-8-4)49-47-48-62(50-54-64(69)68-58-43-39-35-31-26-22-18-14-10-6-2)51-55-65(70)73-59-44-40-36-32-27-23-19-15-11-7-3/h5,9,62-63H,6-8,10-61H2,1-4H3,(H,68,69)/b9-5+
InChIKeyYBHSPGYAJNWFBF-WEVVVXLNSA-N
MW1058.75 g/mol
LogP20.50
Rot. Bonds61

About 1-O-dodecyl 11-O-[(E)-tetradec-12-enyl] 8-(3-dodecoxy-3-oxopropyl)-4-[3-(dodecylamino)-3-oxopropyl]undecanedioate

1-O-dodecyl 11-O-[(E)-tetradec-12-enyl] 8-(3-dodecoxy-3-oxopropyl)-4-[3-(dodecylamino)-3-oxopropyl]undecanedioate (PubChem CID 118655879) has the molecular formula C67H127NO7 and a molecular weight of 1058.75 g/mol. Its IUPAC name is 1-O-dodecyl 11-O-[(E)-tetradec-12-enyl] 8-(3-dodecoxy-3-oxopropyl)-4-[3-(dodecylamino)-3-oxopropyl]undecanedioate.

Molecular Properties

Compound Name1-O-dodecyl 11-O-[(E)-tetradec-12-enyl] 8-(3-dodecoxy-3-oxopropyl)-4-[3-(dodecylamino)-3-oxopropyl]undecanedioate
PubChem CID118655879
Molecular FormulaC67H127NO7
Molecular Weight1058.75 g/mol
Exact Mass1057.96
IUPAC Name1-O-dodecyl 11-O-[(E)-tetradec-12-enyl] 8-(3-dodecoxy-3-oxopropyl)-4-[3-(dodecylamino)-3-oxopropyl]undecanedioate
SMILESC/C=C/CCCCCCCCCCCOC(=O)CCC(CCCC(CCC(=O)NCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C67H127NO7/c1-5-9-13-17-21-25-29-30-34-38-42-46-61-75-67(72)57-53-63(52-56-66(71)74-60-45-41-37-33-28-24-20-16-12-8-4)49-47-48-62(50-54-64(69)68-58-43-39-35-31-26-22-18-14-10-6-2)51-55-65(70)73-59-44-40-36-32-27-23-19-15-11-7-3/h5,9,62-63H,6-8,10-61H2,1-4H3,(H,68,69)/b9-5+
InChIKeyYBHSPGYAJNWFBF-WEVVVXLNSA-N
XLogP20.50
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds61
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001058.75
LogP ≤ 520.50
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-O-dodecyl 11-O-[(E)-tetradec-12-enyl] 8-(3-dodecoxy-3-oxopropyl)-4-[3-(dodecylamino)-3-oxopropyl]undecanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-dodecyl 11-O-[(E)-tetradec-12-enyl] 8-(3-dodecoxy-3-oxopropyl)-4-[3-(dodecylamino)-3-oxopropyl]undecanedioate?
The IUPAC name of 1-O-dodecyl 11-O-[(E)-tetradec-12-enyl] 8-(3-dodecoxy-3-oxopropyl)-4-[3-(dodecylamino)-3-oxopropyl]undecanedioate (CID 118655879) is 1-O-dodecyl 11-O-[(E)-tetradec-12-enyl] 8-(3-dodecoxy-3-oxopropyl)-4-[3-(dodecylamino)-3-oxopropyl]undecanedioate.
What is the SMILES notation for 1-O-dodecyl 11-O-[(E)-tetradec-12-enyl] 8-(3-dodecoxy-3-oxopropyl)-4-[3-(dodecylamino)-3-oxopropyl]undecanedioate?
The canonical SMILES for 1-O-dodecyl 11-O-[(E)-tetradec-12-enyl] 8-(3-dodecoxy-3-oxopropyl)-4-[3-(dodecylamino)-3-oxopropyl]undecanedioate is C/C=C/CCCCCCCCCCCOC(=O)CCC(CCCC(CCC(=O)NCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCC.
What is the InChIKey of 1-O-dodecyl 11-O-[(E)-tetradec-12-enyl] 8-(3-dodecoxy-3-oxopropyl)-4-[3-(dodecylamino)-3-oxopropyl]undecanedioate?
The InChIKey is YBHSPGYAJNWFBF-WEVVVXLNSA-N. The full InChI is InChI=1S/C67H127NO7/c1-5-9-13-17-21-25-29-30-34-38-42-46-61-75-67(72)57-53-63(52-56-66(71)74-60-45-41-37-33-28-24-20-16-12-8-4)49-47-48-62(50-54-64(69)68-58-43-39-35-31-26-22-18-14-10-6-2)51-55-65(70)73-59-44-40-36-32-27-23-19-15-11-7-3/h5,9,62-63H,6-8,10-61H2,1-4H3,(H,68,69)/b9-5+.
What are the key properties of 1-O-dodecyl 11-O-[(E)-tetradec-12-enyl] 8-(3-dodecoxy-3-oxopropyl)-4-[3-(dodecylamino)-3-oxopropyl]undecanedioate?
1-O-dodecyl 11-O-[(E)-tetradec-12-enyl] 8-(3-dodecoxy-3-oxopropyl)-4-[3-(dodecylamino)-3-oxopropyl]undecanedioate has a molecular weight of 1058.75 g/mol, XLogP of 20.50, 61 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-dodecyl 11-O-[(E)-tetradec-12-enyl] 8-(3-dodecoxy-3-oxopropyl)-4-[3-(dodecylamino)-3-oxopropyl]undecanedioate is sourced from PubChem (CID 118655879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).