10-[10,13-di(propanoyloxy)octadecanoyloxy]decyl 9,12-di(propanoyloxy)octadecanoate

C58H106O12 — CID 166581988

IUPAC10-[10,13-di(propanoyloxy)octadecanoyloxy]decyl 9,12-di(propanoyloxy)octadecanoate
SMILESCCCCCCC(CCC(CCCCCCCC(=O)OCCCCCCCCCCOC(=O)CCCCCCCCC(CCC(CCCCC)OC(=O)CC)OC(=O)CC)OC(=O)CC)OC(=O)CC
InChIInChI=1S/C58H106O12/c1-7-13-15-30-38-50(68-54(60)10-4)45-46-52(70-56(62)12-6)40-32-24-22-26-34-42-58(64)66-48-36-28-21-17-16-20-27-35-47-65-57(63)41-33-25-19-18-23-31-39-51(69-55(61)11-5)44-43-49(37-29-14-8-2)67-53(59)9-3/h49-52H,7-48H2,1-6H3
InChIKeyCWBNMVRAQUIYHV-UHFFFAOYSA-N
MW995.47 g/mol
LogP15.44
Rot. Bonds51

About 10-[10,13-di(propanoyloxy)octadecanoyloxy]decyl 9,12-di(propanoyloxy)octadecanoate

10-[10,13-di(propanoyloxy)octadecanoyloxy]decyl 9,12-di(propanoyloxy)octadecanoate (PubChem CID 166581988) has the molecular formula C58H106O12 and a molecular weight of 995.47 g/mol. Its IUPAC name is 10-[10,13-di(propanoyloxy)octadecanoyloxy]decyl 9,12-di(propanoyloxy)octadecanoate.

Molecular Properties

Compound Name10-[10,13-di(propanoyloxy)octadecanoyloxy]decyl 9,12-di(propanoyloxy)octadecanoate
PubChem CID166581988
Molecular FormulaC58H106O12
Molecular Weight995.47 g/mol
Exact Mass994.77
IUPAC Name10-[10,13-di(propanoyloxy)octadecanoyloxy]decyl 9,12-di(propanoyloxy)octadecanoate
SMILESCCCCCCC(CCC(CCCCCCCC(=O)OCCCCCCCCCCOC(=O)CCCCCCCCC(CCC(CCCCC)OC(=O)CC)OC(=O)CC)OC(=O)CC)OC(=O)CC
InChIInChI=1S/C58H106O12/c1-7-13-15-30-38-50(68-54(60)10-4)45-46-52(70-56(62)12-6)40-32-24-22-26-34-42-58(64)66-48-36-28-21-17-16-20-27-35-47-65-57(63)41-33-25-19-18-23-31-39-51(69-55(61)11-5)44-43-49(37-29-14-8-2)67-53(59)9-3/h49-52H,7-48H2,1-6H3
InChIKeyCWBNMVRAQUIYHV-UHFFFAOYSA-N
XLogP15.44
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds51
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500995.47
LogP ≤ 515.44
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

10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
2-(9-octanoyloxyoctadecanoyloxy)ethyl 9-octanoyloxyoctadecanoate
CID 166582160
icosan-9-yl tetradecanoate;11-methyldodecyl tetradecanoate
CID 159897779
9-(10-acetyloxyoctadecanoyloxy)nonyl 9-acetyloxyoctadecanoate
CID 166582077
heptyl 8-[2-(dimethylamino)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
CID 155278281
[1-[5-[9-[(Z)-octadec-9-enoyl]oxyheptadecanoyloxy]pentoxy]-1-oxoheptadecan-9-yl] (Z)-octadec-9-enoate
CID 101104447
heptadecan-9-yl 8-[(6-nonoxy-6-oxohexyl)amino]octanoate
CID 146475325
tetradecan-6-yl propanoate
CID 15483723
octadecan-7-yl propanoate
CID 87732278
3-(9-acetyloxyoctadecanoyloxy)propyl 8-acetyloxyoctadecanoate
CID 166581991

Frequently Asked Questions

What is the IUPAC name of 10-[10,13-di(propanoyloxy)octadecanoyloxy]decyl 9,12-di(propanoyloxy)octadecanoate?
The IUPAC name of 10-[10,13-di(propanoyloxy)octadecanoyloxy]decyl 9,12-di(propanoyloxy)octadecanoate (CID 166581988) is 10-[10,13-di(propanoyloxy)octadecanoyloxy]decyl 9,12-di(propanoyloxy)octadecanoate.
What is the SMILES notation for 10-[10,13-di(propanoyloxy)octadecanoyloxy]decyl 9,12-di(propanoyloxy)octadecanoate?
The canonical SMILES for 10-[10,13-di(propanoyloxy)octadecanoyloxy]decyl 9,12-di(propanoyloxy)octadecanoate is CCCCCCC(CCC(CCCCCCCC(=O)OCCCCCCCCCCOC(=O)CCCCCCCCC(CCC(CCCCC)OC(=O)CC)OC(=O)CC)OC(=O)CC)OC(=O)CC.
What is the InChIKey of 10-[10,13-di(propanoyloxy)octadecanoyloxy]decyl 9,12-di(propanoyloxy)octadecanoate?
The InChIKey is CWBNMVRAQUIYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H106O12/c1-7-13-15-30-38-50(68-54(60)10-4)45-46-52(70-56(62)12-6)40-32-24-22-26-34-42-58(64)66-48-36-28-21-17-16-20-27-35-47-65-57(63)41-33-25-19-18-23-31-39-51(69-55(61)11-5)44-43-49(37-29-14-8-2)67-53(59)9-3/h49-52H,7-48H2,1-6H3.
What are the key properties of 10-[10,13-di(propanoyloxy)octadecanoyloxy]decyl 9,12-di(propanoyloxy)octadecanoate?
10-[10,13-di(propanoyloxy)octadecanoyloxy]decyl 9,12-di(propanoyloxy)octadecanoate has a molecular weight of 995.47 g/mol, XLogP of 15.44, 51 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[10,13-di(propanoyloxy)octadecanoyloxy]decyl 9,12-di(propanoyloxy)octadecanoate is sourced from PubChem (CID 166581988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).