bis[2,2-bis(octanoyloxymethyl)butyl] decanedioate

C54H98O12 — CID 168854678

IUPACbis[2,2-bis(octanoyloxymethyl)butyl] decanedioate
SMILESCCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCC)COC(=O)CCCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCC)COC(=O)CCCCCCC
InChIInChI=1S/C54H98O12/c1-7-13-17-23-29-35-47(55)61-41-53(11-5,42-62-48(56)36-30-24-18-14-8-2)45-65-51(59)39-33-27-21-22-28-34-40-52(60)66-46-54(12-6,43-63-49(57)37-31-25-19-15-9-3)44-64-50(58)38-32-26-20-16-10-4/h7-46H2,1-6H3
InChIKeyUVSCEDLETGJTAH-UHFFFAOYSA-N
MW939.37 g/mol
LogP13.60
Rot. Bonds47

About bis[2,2-bis(octanoyloxymethyl)butyl] decanedioate

bis[2,2-bis(octanoyloxymethyl)butyl] decanedioate (PubChem CID 168854678) has the molecular formula C54H98O12 and a molecular weight of 939.37 g/mol. Its IUPAC name is bis[2,2-bis(octanoyloxymethyl)butyl] decanedioate.

Molecular Properties

Compound Namebis[2,2-bis(octanoyloxymethyl)butyl] decanedioate
PubChem CID168854678
Molecular FormulaC54H98O12
Molecular Weight939.37 g/mol
Exact Mass938.71
IUPAC Namebis[2,2-bis(octanoyloxymethyl)butyl] decanedioate
SMILESCCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCC)COC(=O)CCCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCC)COC(=O)CCCCCCC
InChIInChI=1S/C54H98O12/c1-7-13-17-23-29-35-47(55)61-41-53(11-5,42-62-48(56)36-30-24-18-14-8-2)45-65-51(59)39-33-27-21-22-28-34-40-52(60)66-46-54(12-6,43-63-49(57)37-31-25-19-15-9-3)44-64-50(58)38-32-26-20-16-10-4/h7-46H2,1-6H3
InChIKeyUVSCEDLETGJTAH-UHFFFAOYSA-N
XLogP13.60
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds47
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.37
LogP ≤ 513.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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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Related Compounds

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
[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 bis[2,2-bis(octanoyloxymethyl)butyl] decanedioate?
The IUPAC name of bis[2,2-bis(octanoyloxymethyl)butyl] decanedioate (CID 168854678) is bis[2,2-bis(octanoyloxymethyl)butyl] decanedioate.
What is the SMILES notation for bis[2,2-bis(octanoyloxymethyl)butyl] decanedioate?
The canonical SMILES for bis[2,2-bis(octanoyloxymethyl)butyl] decanedioate is CCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCC)COC(=O)CCCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCC)COC(=O)CCCCCCC.
What is the InChIKey of bis[2,2-bis(octanoyloxymethyl)butyl] decanedioate?
The InChIKey is UVSCEDLETGJTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H98O12/c1-7-13-17-23-29-35-47(55)61-41-53(11-5,42-62-48(56)36-30-24-18-14-8-2)45-65-51(59)39-33-27-21-22-28-34-40-52(60)66-46-54(12-6,43-63-49(57)37-31-25-19-15-9-3)44-64-50(58)38-32-26-20-16-10-4/h7-46H2,1-6H3.
What are the key properties of bis[2,2-bis(octanoyloxymethyl)butyl] decanedioate?
bis[2,2-bis(octanoyloxymethyl)butyl] decanedioate has a molecular weight of 939.37 g/mol, XLogP of 13.60, 47 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2,2-bis(octanoyloxymethyl)butyl] decanedioate is sourced from PubChem (CID 168854678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).