[3-[2,3-bis(16-methylheptadecanoyloxy)propoxy]-2-hydroxypropyl] 16-methylheptadecanoate

C60H116O8 — CID 11845292

IUPAC[3-[2,3-bis(16-methylheptadecanoyloxy)propoxy]-2-hydroxypropyl] 16-methylheptadecanoate
SMILESCC(C)CCCCCCCCCCCCCCC(=O)OCC(O)COCC(COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C60H116O8/c1-53(2)43-37-31-25-19-13-7-10-16-22-28-34-40-46-58(62)66-50-56(61)49-65-51-57(68-60(64)48-42-36-30-24-18-12-9-15-21-27-33-39-45-55(5)6)52-67-59(63)47-41-35-29-23-17-11-8-14-20-26-32-38-44-54(3)4/h53-57,61H,7-52H2,1-6H3
InChIKeyOWRMXHRUFYLLQP-UHFFFAOYSA-N
MW965.58 g/mol
LogP17.71
Rot. Bonds54

About [3-[2,3-bis(16-methylheptadecanoyloxy)propoxy]-2-hydroxypropyl] 16-methylheptadecanoate

[3-[2,3-bis(16-methylheptadecanoyloxy)propoxy]-2-hydroxypropyl] 16-methylheptadecanoate (PubChem CID 11845292) has the molecular formula C60H116O8 and a molecular weight of 965.58 g/mol. Its IUPAC name is [3-[2,3-bis(16-methylheptadecanoyloxy)propoxy]-2-hydroxypropyl] 16-methylheptadecanoate.

Molecular Properties

Compound Name[3-[2,3-bis(16-methylheptadecanoyloxy)propoxy]-2-hydroxypropyl] 16-methylheptadecanoate
PubChem CID11845292
Molecular FormulaC60H116O8
Molecular Weight965.58 g/mol
Exact Mass964.87
IUPAC Name[3-[2,3-bis(16-methylheptadecanoyloxy)propoxy]-2-hydroxypropyl] 16-methylheptadecanoate
SMILESCC(C)CCCCCCCCCCCCCCC(=O)OCC(O)COCC(COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C60H116O8/c1-53(2)43-37-31-25-19-13-7-10-16-22-28-34-40-46-58(62)66-50-56(61)49-65-51-57(68-60(64)48-42-36-30-24-18-12-9-15-21-27-33-39-45-55(5)6)52-67-59(63)47-41-35-29-23-17-11-8-14-20-26-32-38-44-54(3)4/h53-57,61H,7-52H2,1-6H3
InChIKeyOWRMXHRUFYLLQP-UHFFFAOYSA-N
XLogP17.71
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds54
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.58
LogP ≤ 517.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

CID 24699
CID 24699
CID 79050
CID 79050
CID 123409
CID 123409
CID 68149
CID 68149
CID 3084463
CID 3084463
CID 5362585
CID 5362585
CID 14900
CID 14900
CID 1323
CID 1323
CID 3246944
CID 3246944
CID 101269
CID 101269
CID 644078
CID 644078
CID 1321
CID 1321

Frequently Asked Questions

What is the IUPAC name of [3-[2,3-bis(16-methylheptadecanoyloxy)propoxy]-2-hydroxypropyl] 16-methylheptadecanoate?
The IUPAC name of [3-[2,3-bis(16-methylheptadecanoyloxy)propoxy]-2-hydroxypropyl] 16-methylheptadecanoate (CID 11845292) is [3-[2,3-bis(16-methylheptadecanoyloxy)propoxy]-2-hydroxypropyl] 16-methylheptadecanoate.
What is the SMILES notation for [3-[2,3-bis(16-methylheptadecanoyloxy)propoxy]-2-hydroxypropyl] 16-methylheptadecanoate?
The canonical SMILES for [3-[2,3-bis(16-methylheptadecanoyloxy)propoxy]-2-hydroxypropyl] 16-methylheptadecanoate is CC(C)CCCCCCCCCCCCCCC(=O)OCC(O)COCC(COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [3-[2,3-bis(16-methylheptadecanoyloxy)propoxy]-2-hydroxypropyl] 16-methylheptadecanoate?
The InChIKey is OWRMXHRUFYLLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H116O8/c1-53(2)43-37-31-25-19-13-7-10-16-22-28-34-40-46-58(62)66-50-56(61)49-65-51-57(68-60(64)48-42-36-30-24-18-12-9-15-21-27-33-39-45-55(5)6)52-67-59(63)47-41-35-29-23-17-11-8-14-20-26-32-38-44-54(3)4/h53-57,61H,7-52H2,1-6H3.
What are the key properties of [3-[2,3-bis(16-methylheptadecanoyloxy)propoxy]-2-hydroxypropyl] 16-methylheptadecanoate?
[3-[2,3-bis(16-methylheptadecanoyloxy)propoxy]-2-hydroxypropyl] 16-methylheptadecanoate has a molecular weight of 965.58 g/mol, XLogP of 17.71, 54 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2,3-bis(16-methylheptadecanoyloxy)propoxy]-2-hydroxypropyl] 16-methylheptadecanoate is sourced from PubChem (CID 11845292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).