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

C70H130O12 — CID 166582221

IUPAC10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
SMILESCCCCCCC(CCC(CCCCCCCC(=O)OCCCCCCCCCCOC(=O)CCCCCCCCC(CCC(CCCCC)OC(=O)CCCCC)OC(=O)CCCCC)OC(=O)CCCCC)OC(=O)CCCCC
InChIInChI=1S/C70H130O12/c1-7-13-19-38-46-62(80-68(74)52-35-16-10-4)57-58-64(82-70(76)54-37-18-12-6)48-40-28-26-30-42-50-66(72)78-60-44-32-25-21-20-24-31-43-59-77-65(71)49-41-29-23-22-27-39-47-63(81-69(75)53-36-17-11-5)56-55-61(45-33-14-8-2)79-67(73)51-34-15-9-3/h61-64H,7-60H2,1-6H3
InChIKeyPMIIYBQEXZYHGT-UHFFFAOYSA-N
MW1163.80 g/mol
LogP20.12
Rot. Bonds63

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

10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate (PubChem CID 166582221) has the molecular formula C70H130O12 and a molecular weight of 1163.80 g/mol. Its IUPAC name is 10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate.

Molecular Properties

Compound Name10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
PubChem CID166582221
Molecular FormulaC70H130O12
Molecular Weight1163.80 g/mol
Exact Mass1162.96
IUPAC Name10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
SMILESCCCCCCC(CCC(CCCCCCCC(=O)OCCCCCCCCCCOC(=O)CCCCCCCCC(CCC(CCCCC)OC(=O)CCCCC)OC(=O)CCCCC)OC(=O)CCCCC)OC(=O)CCCCC
InChIInChI=1S/C70H130O12/c1-7-13-19-38-46-62(80-68(74)52-35-16-10-4)57-58-64(82-70(76)54-37-18-12-6)48-40-28-26-30-42-50-66(72)78-60-44-32-25-21-20-24-31-43-59-77-65(71)49-41-29-23-22-27-39-47-63(81-69(75)53-36-17-11-5)56-55-61(45-33-14-8-2)79-67(73)51-34-15-9-3/h61-64H,7-60H2,1-6H3
InChIKeyPMIIYBQEXZYHGT-UHFFFAOYSA-N
XLogP20.12
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds63
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001163.80
LogP ≤ 520.12
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

12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
10-[10,13-di(propanoyloxy)octadecanoyloxy]decyl 9,12-di(propanoyloxy)octadecanoate
CID 166581988
2-(9-octanoyloxyoctadecanoyloxy)ethyl 9-octanoyloxyoctadecanoate
CID 166582160
icosan-9-yl tetradecanoate;11-methyldodecyl tetradecanoate
CID 159897779
[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
6-O-heptan-3-yl 1-O-pentadecyl hexanedioate
CID 91714184
9-(10-acetyloxyoctadecanoyloxy)nonyl 9-acetyloxyoctadecanoate
CID 166582077
5-O-heptan-4-yl 1-O-octadecyl pentanedioate
CID 91707752
5-O-(1-methoxydecan-4-yl) 1-O-nonyl pentanedioate
CID 91708551
1-O-butyl 7-O-(1-methoxydecan-4-yl) heptanedioate
CID 91732664

Frequently Asked Questions

What is the IUPAC name of 10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate?
The IUPAC name of 10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate (CID 166582221) is 10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate.
What is the SMILES notation for 10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate?
The canonical SMILES for 10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate is CCCCCCC(CCC(CCCCCCCC(=O)OCCCCCCCCCCOC(=O)CCCCCCCCC(CCC(CCCCC)OC(=O)CCCCC)OC(=O)CCCCC)OC(=O)CCCCC)OC(=O)CCCCC.
What is the InChIKey of 10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate?
The InChIKey is PMIIYBQEXZYHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H130O12/c1-7-13-19-38-46-62(80-68(74)52-35-16-10-4)57-58-64(82-70(76)54-37-18-12-6)48-40-28-26-30-42-50-66(72)78-60-44-32-25-21-20-24-31-43-59-77-65(71)49-41-29-23-22-27-39-47-63(81-69(75)53-36-17-11-5)56-55-61(45-33-14-8-2)79-67(73)51-34-15-9-3/h61-64H,7-60H2,1-6H3.
What are the key properties of 10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate?
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate has a molecular weight of 1163.80 g/mol, XLogP of 20.12, 63 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate is sourced from PubChem (CID 166582221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).