6-O-[2-[[6-[2,2-bis(decanoyloxymethyl)butoxy]-6-oxohexanoyl]oxymethyl]-2-(octanoyloxymethyl)butyl] 1-O-[2,2-bis(octanoyloxymethyl)butyl] hexanedioate

C74H132O18 — CID 102060530

IUPAC6-O-[2-[[6-[2,2-bis(decanoyloxymethyl)butoxy]-6-oxohexanoyl]oxymethyl]-2-(octanoyloxymethyl)butyl] 1-O-[2,2-bis(octanoyloxymethyl)butyl] hexanedioate
SMILESCCCCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCCCC)COC(=O)CCCCC(=O)OCC(CC)(COC(=O)CCCCCCC)COC(=O)CCCCC(=O)OCC(CC)(COC(=O)CCCCCCC)COC(=O)CCCCCCC
InChIInChI=1S/C74H132O18/c1-9-17-22-27-29-34-39-48-66(78)87-56-73(15-7,57-88-67(79)49-40-35-30-28-23-18-10-2)60-90-69(81)51-42-44-53-71(83)92-62-74(16-8,58-86-65(77)47-38-33-26-21-13-5)61-91-70(82)52-43-41-50-68(80)89-59-72(14-6,54-84-63(75)45-36-31-24-19-11-3)55-85-64(76)46-37-32-25-20-12-4/h9-62H2,1-8H3
InChIKeyZDXBLGIJUXMZHS-UHFFFAOYSA-N
MW1309.85 g/mol
LogP17.55
Rot. Bonds65

About 6-O-[2-[[6-[2,2-bis(decanoyloxymethyl)butoxy]-6-oxohexanoyl]oxymethyl]-2-(octanoyloxymethyl)butyl] 1-O-[2,2-bis(octanoyloxymethyl)butyl] hexanedioate

6-O-[2-[[6-[2,2-bis(decanoyloxymethyl)butoxy]-6-oxohexanoyl]oxymethyl]-2-(octanoyloxymethyl)butyl] 1-O-[2,2-bis(octanoyloxymethyl)butyl] hexanedioate (PubChem CID 102060530) has the molecular formula C74H132O18 and a molecular weight of 1309.85 g/mol. Its IUPAC name is 6-O-[2-[[6-[2,2-bis(decanoyloxymethyl)butoxy]-6-oxohexanoyl]oxymethyl]-2-(octanoyloxymethyl)butyl] 1-O-[2,2-bis(octanoyloxymethyl)butyl] hexanedioate.

Molecular Properties

Compound Name6-O-[2-[[6-[2,2-bis(decanoyloxymethyl)butoxy]-6-oxohexanoyl]oxymethyl]-2-(octanoyloxymethyl)butyl] 1-O-[2,2-bis(octanoyloxymethyl)butyl] hexanedioate
PubChem CID102060530
Molecular FormulaC74H132O18
Molecular Weight1309.85 g/mol
Exact Mass1308.94
IUPAC Name6-O-[2-[[6-[2,2-bis(decanoyloxymethyl)butoxy]-6-oxohexanoyl]oxymethyl]-2-(octanoyloxymethyl)butyl] 1-O-[2,2-bis(octanoyloxymethyl)butyl] hexanedioate
SMILESCCCCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCCCC)COC(=O)CCCCC(=O)OCC(CC)(COC(=O)CCCCCCC)COC(=O)CCCCC(=O)OCC(CC)(COC(=O)CCCCCCC)COC(=O)CCCCCCC
InChIInChI=1S/C74H132O18/c1-9-17-22-27-29-34-39-48-66(78)87-56-73(15-7,57-88-67(79)49-40-35-30-28-23-18-10-2)60-90-69(81)51-42-44-53-71(83)92-62-74(16-8,58-86-65(77)47-38-33-26-21-13-5)61-91-70(82)52-43-41-50-68(80)89-59-72(14-6,54-84-63(75)45-36-31-24-19-11-3)55-85-64(76)46-37-32-25-20-12-4/h9-62H2,1-8H3
InChIKeyZDXBLGIJUXMZHS-UHFFFAOYSA-N
XLogP17.55
TPSA236.70 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds65
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001309.85
LogP ≤ 517.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 6-O-[2-[[6-[2,2-bis(decanoyloxymethyl)butoxy]-6-oxohexanoyl]oxymethyl]-2-(octanoyloxymethyl)butyl] 1-O-[2,2-bis(octanoyloxymethyl)butyl] hexanedioate with MolForge

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

Launch Full Analysis

Related Compounds

bis[2,2-bis(octanoyloxymethyl)butyl] decanedioate
CID 168854678
[3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate
CID 87609533
[3-icosanoyloxy-2,2-bis(icosanoyloxymethyl)propyl] icosanoate
CID 22892372
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate;[3-octadecanoyloxy-2,2-bis(octadecanoyloxymethyl)propyl] octadecanoate
CID 44630444
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate
CID 12897003
2,2-bis(hydroxymethyl)butyl heptanoate
CID 20545738
[2-[[(Z)-octadec-9-enoyl]oxymethyl]-2-[[(E)-octadec-9-enoyl]oxymethyl]butyl] (Z)-octadec-9-enoate
CID 99650761
2,2-bis(nonoxymethyl)butyl decanoate
CID 86708419
(2,2-dimethyl-3-nonanoyloxypropyl) decanoate
CID 123293931
(2,2-dimethyl-3-octanoyloxypropyl) decanoate
CID 22565008
(2,2-dimethyl-3-octanoyloxypropyl) dodecanoate
CID 177419977
(3-heptanoyloxy-2,2-dimethylpropyl) dodecanoate
CID 177474266

Frequently Asked Questions

What is the IUPAC name of 6-O-[2-[[6-[2,2-bis(decanoyloxymethyl)butoxy]-6-oxohexanoyl]oxymethyl]-2-(octanoyloxymethyl)butyl] 1-O-[2,2-bis(octanoyloxymethyl)butyl] hexanedioate?
The IUPAC name of 6-O-[2-[[6-[2,2-bis(decanoyloxymethyl)butoxy]-6-oxohexanoyl]oxymethyl]-2-(octanoyloxymethyl)butyl] 1-O-[2,2-bis(octanoyloxymethyl)butyl] hexanedioate (CID 102060530) is 6-O-[2-[[6-[2,2-bis(decanoyloxymethyl)butoxy]-6-oxohexanoyl]oxymethyl]-2-(octanoyloxymethyl)butyl] 1-O-[2,2-bis(octanoyloxymethyl)butyl] hexanedioate.
What is the SMILES notation for 6-O-[2-[[6-[2,2-bis(decanoyloxymethyl)butoxy]-6-oxohexanoyl]oxymethyl]-2-(octanoyloxymethyl)butyl] 1-O-[2,2-bis(octanoyloxymethyl)butyl] hexanedioate?
The canonical SMILES for 6-O-[2-[[6-[2,2-bis(decanoyloxymethyl)butoxy]-6-oxohexanoyl]oxymethyl]-2-(octanoyloxymethyl)butyl] 1-O-[2,2-bis(octanoyloxymethyl)butyl] hexanedioate is CCCCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCCCC)COC(=O)CCCCC(=O)OCC(CC)(COC(=O)CCCCCCC)COC(=O)CCCCC(=O)OCC(CC)(COC(=O)CCCCCCC)COC(=O)CCCCCCC.
What is the InChIKey of 6-O-[2-[[6-[2,2-bis(decanoyloxymethyl)butoxy]-6-oxohexanoyl]oxymethyl]-2-(octanoyloxymethyl)butyl] 1-O-[2,2-bis(octanoyloxymethyl)butyl] hexanedioate?
The InChIKey is ZDXBLGIJUXMZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H132O18/c1-9-17-22-27-29-34-39-48-66(78)87-56-73(15-7,57-88-67(79)49-40-35-30-28-23-18-10-2)60-90-69(81)51-42-44-53-71(83)92-62-74(16-8,58-86-65(77)47-38-33-26-21-13-5)61-91-70(82)52-43-41-50-68(80)89-59-72(14-6,54-84-63(75)45-36-31-24-19-11-3)55-85-64(76)46-37-32-25-20-12-4/h9-62H2,1-8H3.
What are the key properties of 6-O-[2-[[6-[2,2-bis(decanoyloxymethyl)butoxy]-6-oxohexanoyl]oxymethyl]-2-(octanoyloxymethyl)butyl] 1-O-[2,2-bis(octanoyloxymethyl)butyl] hexanedioate?
6-O-[2-[[6-[2,2-bis(decanoyloxymethyl)butoxy]-6-oxohexanoyl]oxymethyl]-2-(octanoyloxymethyl)butyl] 1-O-[2,2-bis(octanoyloxymethyl)butyl] hexanedioate has a molecular weight of 1309.85 g/mol, XLogP of 17.55, 65 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-[2-[[6-[2,2-bis(decanoyloxymethyl)butoxy]-6-oxohexanoyl]oxymethyl]-2-(octanoyloxymethyl)butyl] 1-O-[2,2-bis(octanoyloxymethyl)butyl] hexanedioate is sourced from PubChem (CID 102060530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).