[3-pentadecanoyloxy-5-[2,4,6-tri(pentadecanoyloxy)phenyl]phenyl] pentadecanoate

C87H150O10 — CID 102446570

IUPAC[3-pentadecanoyloxy-5-[2,4,6-tri(pentadecanoyloxy)phenyl]phenyl] pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)Oc1cc(OC(=O)CCCCCCCCCCCCCC)cc(-c2c(OC(=O)CCCCCCCCCCCCCC)cc(OC(=O)CCCCCCCCCCCCCC)cc2OC(=O)CCCCCCCCCCCCCC)c1
InChIInChI=1S/C87H150O10/c1-6-11-16-21-26-31-36-41-46-51-56-61-66-82(88)93-77-71-76(72-78(73-77)94-83(89)67-62-57-52-47-42-37-32-27-22-17-12-7-2)87-80(96-85(91)69-64-59-54-49-44-39-34-29-24-19-14-9-4)74-79(95-84(90)68-63-58-53-48-43-38-33-28-23-18-13-8-3)75-81(87)97-86(92)70-65-60-55-50-45-40-35-30-25-20-15-10-5/h71-75H,6-70H2,1-5H3
InChIKeyBKMNGKXTJINMHU-UHFFFAOYSA-N
MW1356.15 g/mol
LogP28.34
Rot. Bonds71

About [3-pentadecanoyloxy-5-[2,4,6-tri(pentadecanoyloxy)phenyl]phenyl] pentadecanoate

[3-pentadecanoyloxy-5-[2,4,6-tri(pentadecanoyloxy)phenyl]phenyl] pentadecanoate (PubChem CID 102446570) has the molecular formula C87H150O10 and a molecular weight of 1356.15 g/mol. Its IUPAC name is [3-pentadecanoyloxy-5-[2,4,6-tri(pentadecanoyloxy)phenyl]phenyl] pentadecanoate.

Molecular Properties

Compound Name[3-pentadecanoyloxy-5-[2,4,6-tri(pentadecanoyloxy)phenyl]phenyl] pentadecanoate
PubChem CID102446570
Molecular FormulaC87H150O10
Molecular Weight1356.15 g/mol
Exact Mass1355.12
IUPAC Name[3-pentadecanoyloxy-5-[2,4,6-tri(pentadecanoyloxy)phenyl]phenyl] pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)Oc1cc(OC(=O)CCCCCCCCCCCCCC)cc(-c2c(OC(=O)CCCCCCCCCCCCCC)cc(OC(=O)CCCCCCCCCCCCCC)cc2OC(=O)CCCCCCCCCCCCCC)c1
InChIInChI=1S/C87H150O10/c1-6-11-16-21-26-31-36-41-46-51-56-61-66-82(88)93-77-71-76(72-78(73-77)94-83(89)67-62-57-52-47-42-37-32-27-22-17-12-7-2)87-80(96-85(91)69-64-59-54-49-44-39-34-29-24-19-14-9-4)74-79(95-84(90)68-63-58-53-48-43-38-33-28-23-18-13-8-3)75-81(87)97-86(92)70-65-60-55-50-45-40-35-30-25-20-15-10-5/h71-75H,6-70H2,1-5H3
InChIKeyBKMNGKXTJINMHU-UHFFFAOYSA-N
XLogP28.34
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds71
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001356.15
LogP ≤ 528.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822
(3-heptanoyloxy-5-methylphenyl) heptanoate;(3-hexanoyloxy-5-methylphenyl) hexanoate
CID 177246744
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
[3,6,7,10,11-penta(nonanoyloxy)triphenylen-2-yl] nonanoate
CID 131883736
[3,6,7,10,11-penta(dodecanoyloxy)triphenylen-2-yl] dodecanoate
CID 101120967
[3,6,7,10,11,14,15-hepta(nonanoyloxy)tetraphenylen-2-yl] nonanoate
CID 102175118
[3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate
CID 131883737
(2,4,5-trichlorophenyl) nonanoate
CID 14658233
(4-methoxy-2-nonanoyloxyphenyl) nonanoate
CID 140675759
(3-pentanoyloxyphenyl) hexanoate
CID 91704636
(2-decanoyloxy-4-methylphenyl) decanoate
CID 140675700

Frequently Asked Questions

What is the IUPAC name of [3-pentadecanoyloxy-5-[2,4,6-tri(pentadecanoyloxy)phenyl]phenyl] pentadecanoate?
The IUPAC name of [3-pentadecanoyloxy-5-[2,4,6-tri(pentadecanoyloxy)phenyl]phenyl] pentadecanoate (CID 102446570) is [3-pentadecanoyloxy-5-[2,4,6-tri(pentadecanoyloxy)phenyl]phenyl] pentadecanoate.
What is the SMILES notation for [3-pentadecanoyloxy-5-[2,4,6-tri(pentadecanoyloxy)phenyl]phenyl] pentadecanoate?
The canonical SMILES for [3-pentadecanoyloxy-5-[2,4,6-tri(pentadecanoyloxy)phenyl]phenyl] pentadecanoate is CCCCCCCCCCCCCCC(=O)Oc1cc(OC(=O)CCCCCCCCCCCCCC)cc(-c2c(OC(=O)CCCCCCCCCCCCCC)cc(OC(=O)CCCCCCCCCCCCCC)cc2OC(=O)CCCCCCCCCCCCCC)c1.
What is the InChIKey of [3-pentadecanoyloxy-5-[2,4,6-tri(pentadecanoyloxy)phenyl]phenyl] pentadecanoate?
The InChIKey is BKMNGKXTJINMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H150O10/c1-6-11-16-21-26-31-36-41-46-51-56-61-66-82(88)93-77-71-76(72-78(73-77)94-83(89)67-62-57-52-47-42-37-32-27-22-17-12-7-2)87-80(96-85(91)69-64-59-54-49-44-39-34-29-24-19-14-9-4)74-79(95-84(90)68-63-58-53-48-43-38-33-28-23-18-13-8-3)75-81(87)97-86(92)70-65-60-55-50-45-40-35-30-25-20-15-10-5/h71-75H,6-70H2,1-5H3.
What are the key properties of [3-pentadecanoyloxy-5-[2,4,6-tri(pentadecanoyloxy)phenyl]phenyl] pentadecanoate?
[3-pentadecanoyloxy-5-[2,4,6-tri(pentadecanoyloxy)phenyl]phenyl] pentadecanoate has a molecular weight of 1356.15 g/mol, XLogP of 28.34, 71 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-pentadecanoyloxy-5-[2,4,6-tri(pentadecanoyloxy)phenyl]phenyl] pentadecanoate is sourced from PubChem (CID 102446570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).