2,2-bis(9-butanoyloxyoctadecanoyloxymethyl)butyl 9-butanoyloxyoctadecanoate

C72H134O12 — CID 166582263

IUPAC2,2-bis(9-butanoyloxyoctadecanoyloxymethyl)butyl 9-butanoyloxyoctadecanoate
SMILESCCCCCCCCCC(CCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCCC(CCCCCCCCC)OC(=O)CCC)COC(=O)CCCCCCCC(CCCCCCCCC)OC(=O)CCC)OC(=O)CCC
InChIInChI=1S/C72H134O12/c1-8-15-18-21-24-30-39-51-63(82-69(76)48-11-4)54-42-33-27-36-45-57-66(73)79-60-72(14-7,61-80-67(74)58-46-37-28-34-43-55-64(83-70(77)49-12-5)52-40-31-25-22-19-16-9-2)62-81-68(75)59-47-38-29-35-44-56-65(84-71(78)50-13-6)53-41-32-26-23-20-17-10-3/h63-65H,8-62H2,1-7H3
InChIKeyXOAMBPBIBJAFLE-UHFFFAOYSA-N
MW1191.85 g/mol
LogP20.76
Rot. Bonds64

About 2,2-bis(9-butanoyloxyoctadecanoyloxymethyl)butyl 9-butanoyloxyoctadecanoate

2,2-bis(9-butanoyloxyoctadecanoyloxymethyl)butyl 9-butanoyloxyoctadecanoate (PubChem CID 166582263) has the molecular formula C72H134O12 and a molecular weight of 1191.85 g/mol. Its IUPAC name is 2,2-bis(9-butanoyloxyoctadecanoyloxymethyl)butyl 9-butanoyloxyoctadecanoate.

Molecular Properties

Compound Name2,2-bis(9-butanoyloxyoctadecanoyloxymethyl)butyl 9-butanoyloxyoctadecanoate
PubChem CID166582263
Molecular FormulaC72H134O12
Molecular Weight1191.85 g/mol
Exact Mass1190.99
IUPAC Name2,2-bis(9-butanoyloxyoctadecanoyloxymethyl)butyl 9-butanoyloxyoctadecanoate
SMILESCCCCCCCCCC(CCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCCC(CCCCCCCCC)OC(=O)CCC)COC(=O)CCCCCCCC(CCCCCCCCC)OC(=O)CCC)OC(=O)CCC
InChIInChI=1S/C72H134O12/c1-8-15-18-21-24-30-39-51-63(82-69(76)48-11-4)54-42-33-27-36-45-57-66(73)79-60-72(14-7,61-80-67(74)58-46-37-28-34-43-55-64(83-70(77)49-12-5)52-40-31-25-22-19-16-9-2)62-81-68(75)59-47-38-29-35-44-56-65(84-71(78)50-13-6)53-41-32-26-23-20-17-10-3/h63-65H,8-62H2,1-7H3
InChIKeyXOAMBPBIBJAFLE-UHFFFAOYSA-N
XLogP20.76
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds64
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001191.85
LogP ≤ 520.76
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

1-O-[2,2-bis(9-dodecanoyloxyoctadecanoyloxymethyl)-3-(9-undecanoyloxyoctadecanoyloxy)propyl] 12-O-[3-(9-dodecanoyloxyoctadecanoyloxy)-2,2-bis(9-dodecanoyloxyoctadecanoyloxymethyl)propyl] dodecanedioate
CID 166582147
2,2-bis(9-acetyloxyoctadecanoyloxymethyl)butyl 9-acetyloxyoctadecanoate
CID 166582209
[3-[9,12-di(butanoyloxy)octadecanoyloxy]-2,2-bis[9,12-di(butanoyloxy)octadecanoyloxymethyl]propyl] 9-butanoyloxy-12-pent-1-en-2-yloxyoctadecanoate
CID 166582107
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
bis[2,2-bis(octanoyloxymethyl)butyl] decanedioate
CID 168854678
icosan-10-yl decanoate
CID 152733830
heptadecan-9-yl hexanoate
CID 163299458
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
undecan-6-yl octadecanoate
CID 164901581
pentadecan-8-yl butanoate
CID 164875629
[1-[2,2-dimethyl-3-[9-[(E)-octadec-9-enoyl]oxyheptadecanoyloxy]propoxy]-1-oxoheptadecan-9-yl] (E)-octadec-9-enoate
CID 101104544

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(9-butanoyloxyoctadecanoyloxymethyl)butyl 9-butanoyloxyoctadecanoate?
The IUPAC name of 2,2-bis(9-butanoyloxyoctadecanoyloxymethyl)butyl 9-butanoyloxyoctadecanoate (CID 166582263) is 2,2-bis(9-butanoyloxyoctadecanoyloxymethyl)butyl 9-butanoyloxyoctadecanoate.
What is the SMILES notation for 2,2-bis(9-butanoyloxyoctadecanoyloxymethyl)butyl 9-butanoyloxyoctadecanoate?
The canonical SMILES for 2,2-bis(9-butanoyloxyoctadecanoyloxymethyl)butyl 9-butanoyloxyoctadecanoate is CCCCCCCCCC(CCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCCC(CCCCCCCCC)OC(=O)CCC)COC(=O)CCCCCCCC(CCCCCCCCC)OC(=O)CCC)OC(=O)CCC.
What is the InChIKey of 2,2-bis(9-butanoyloxyoctadecanoyloxymethyl)butyl 9-butanoyloxyoctadecanoate?
The InChIKey is XOAMBPBIBJAFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H134O12/c1-8-15-18-21-24-30-39-51-63(82-69(76)48-11-4)54-42-33-27-36-45-57-66(73)79-60-72(14-7,61-80-67(74)58-46-37-28-34-43-55-64(83-70(77)49-12-5)52-40-31-25-22-19-16-9-2)62-81-68(75)59-47-38-29-35-44-56-65(84-71(78)50-13-6)53-41-32-26-23-20-17-10-3/h63-65H,8-62H2,1-7H3.
What are the key properties of 2,2-bis(9-butanoyloxyoctadecanoyloxymethyl)butyl 9-butanoyloxyoctadecanoate?
2,2-bis(9-butanoyloxyoctadecanoyloxymethyl)butyl 9-butanoyloxyoctadecanoate has a molecular weight of 1191.85 g/mol, XLogP of 20.76, 64 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(9-butanoyloxyoctadecanoyloxymethyl)butyl 9-butanoyloxyoctadecanoate is sourced from PubChem (CID 166582263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).