[2-[9,10-bis[[(E)-3-phenylprop-2-enoyl]oxy]hexadecanoyloxy]-3-[9,10-bis[[(E)-3-phenylprop-2-enoyl]oxy]octadecanoyloxy]propyl] 9,10,12,13-tetrakis[[(E)-3-phenylprop-2-enoyl]oxy]octadecanoate

C127H154O22 — CID 90315806

IUPAC[2-[9,10-bis[[(E)-3-phenylprop-2-enoyl]oxy]hexadecanoyloxy]-3-[9,10-bis[[(E)-3-phenylprop-2-enoyl]oxy]octadecanoyloxy]propyl] 9,10,12,13-tetrakis[[(E)-3-phenylprop-2-enoyl]oxy]octadecanoate
SMILESCCCCCCCCC(OC(=O)/C=C/c1ccccc1)C(CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC(OC(=O)/C=C/c1ccccc1)C(CC(OC(=O)/C=C/c1ccccc1)C(CCCCC)OC(=O)/C=C/c1ccccc1)OC(=O)/C=C/c1ccccc1)OC(=O)CCCCCCCC(OC(=O)/C=C/c1ccccc1)C(CCCCCC)OC(=O)/C=C/c1ccccc1)OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C127H154O22/c1-4-7-10-12-16-49-74-111(144-122(133)91-83-102-60-36-25-37-61-102)112(145-123(134)92-84-103-62-38-26-39-63-103)76-50-17-13-20-53-78-117(128)139-98-108(141-119(130)80-55-22-15-18-51-75-110(143-121(132)90-82-101-58-34-24-35-59-101)109(73-48-11-8-5-2)142-120(131)89-81-100-56-32-23-33-57-100)99-140-118(129)79-54-21-14-19-52-77-114(147-125(136)94-86-105-66-42-28-43-67-105)116(149-127(138)96-88-107-70-46-30-47-71-107)97-115(148-126(137)95-87-106-68-44-29-45-69-106)113(72-31-9-6-3)146-124(135)93-85-104-64-40-27-41-65-104/h23-30,32-47,56-71,81-96,108-116H,4-22,31,48-55,72-80,97-99H2,1-3H3/b89-81+,90-82+,91-83+,92-84+,93-85+,94-86+,95-87+,96-88+
InChIKeyKDNQFQYYVJMBQK-BMPYZNIRSA-N
MW2032.61 g/mol
LogP27.87
Rot. Bonds75

About [2-[9,10-bis[[(E)-3-phenylprop-2-enoyl]oxy]hexadecanoyloxy]-3-[9,10-bis[[(E)-3-phenylprop-2-enoyl]oxy]octadecanoyloxy]propyl] 9,10,12,13-tetrakis[[(E)-3-phenylprop-2-enoyl]oxy]octadecanoate

[2-[9,10-bis[[(E)-3-phenylprop-2-enoyl]oxy]hexadecanoyloxy]-3-[9,10-bis[[(E)-3-phenylprop-2-enoyl]oxy]octadecanoyloxy]propyl] 9,10,12,13-tetrakis[[(E)-3-phenylprop-2-enoyl]oxy]octadecanoate (PubChem CID 90315806) has the molecular formula C127H154O22 and a molecular weight of 2032.61 g/mol. Its IUPAC name is [2-[9,10-bis[[(E)-3-phenylprop-2-enoyl]oxy]hexadecanoyloxy]-3-[9,10-bis[[(E)-3-phenylprop-2-enoyl]oxy]octadecanoyloxy]propyl] 9,10,12,13-tetrakis[[(E)-3-phenylprop-2-enoyl]oxy]octadecanoate.

Molecular Properties

Compound Name[2-[9,10-bis[[(E)-3-phenylprop-2-enoyl]oxy]hexadecanoyloxy]-3-[9,10-bis[[(E)-3-phenylprop-2-enoyl]oxy]octadecanoyloxy]propyl] 9,10,12,13-tetrakis[[(E)-3-phenylprop-2-enoyl]oxy]octadecanoate
PubChem CID90315806
Molecular FormulaC127H154O22
Molecular Weight2032.61 g/mol
Exact Mass2031.09
IUPAC Name[2-[9,10-bis[[(E)-3-phenylprop-2-enoyl]oxy]hexadecanoyloxy]-3-[9,10-bis[[(E)-3-phenylprop-2-enoyl]oxy]octadecanoyloxy]propyl] 9,10,12,13-tetrakis[[(E)-3-phenylprop-2-enoyl]oxy]octadecanoate
SMILESCCCCCCCCC(OC(=O)/C=C/c1ccccc1)C(CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC(OC(=O)/C=C/c1ccccc1)C(CC(OC(=O)/C=C/c1ccccc1)C(CCCCC)OC(=O)/C=C/c1ccccc1)OC(=O)/C=C/c1ccccc1)OC(=O)CCCCCCCC(OC(=O)/C=C/c1ccccc1)C(CCCCCC)OC(=O)/C=C/c1ccccc1)OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C127H154O22/c1-4-7-10-12-16-49-74-111(144-122(133)91-83-102-60-36-25-37-61-102)112(145-123(134)92-84-103-62-38-26-39-63-103)76-50-17-13-20-53-78-117(128)139-98-108(141-119(130)80-55-22-15-18-51-75-110(143-121(132)90-82-101-58-34-24-35-59-101)109(73-48-11-8-5-2)142-120(131)89-81-100-56-32-23-33-57-100)99-140-118(129)79-54-21-14-19-52-77-114(147-125(136)94-86-105-66-42-28-43-67-105)116(149-127(138)96-88-107-70-46-30-47-71-107)97-115(148-126(137)95-87-106-68-44-29-45-69-106)113(72-31-9-6-3)146-124(135)93-85-104-64-40-27-41-65-104/h23-30,32-47,56-71,81-96,108-116H,4-22,31,48-55,72-80,97-99H2,1-3H3/b89-81+,90-82+,91-83+,92-84+,93-85+,94-86+,95-87+,96-88+
InChIKeyKDNQFQYYVJMBQK-BMPYZNIRSA-N
XLogP27.87
TPSA289.30 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds75
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002032.61
LogP ≤ 527.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[9,10-bis[[(E)-3-phenylprop-2-enoyl]oxy]hexadecanoyloxy]-3-[9,10-bis[[(E)-3-phenylprop-2-enoyl]oxy]octadecanoyloxy]propyl] 9,10,12,13-tetrakis[[(E)-3-phenylprop-2-enoyl]oxy]octadecanoate with MolForge

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Related Compounds

(E)-4-[1-[1-[10,13-bis[[(E)-3-carboxyprop-2-enoyl]oxy]-12-hydroxy-9-prop-2-enoyloxyoctadecanoyl]oxy-3-(9-hydroxy-10-prop-2-enoyloxyoctadecanoyl)oxypropan-2-yl]oxy-1-oxo-10-prop-2-enoyloxyoctadecan-9-yl]oxy-4-oxobut-2-enoic acid
CID 102585228
[(2S)-2-hexadecanoyloxy-4-phenylbutyl] hexadecanoate
CID 90870563
[(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate
CID 45039090
[(2S)-1-dodecanoyloxy-3-tridecanoyloxypropan-2-yl] docosanoate
CID 131804520
(3-hexadecanoyloxy-2-nonadecanoyloxypropyl) hexatriacontanoate
CID 165269843
(3-dodecanoyloxy-2-tetradecanoyloxypropyl) heptadecanoate
CID 138163247
[(2S)-3-decanoyloxy-2-octanoyloxypropyl] tridecanoate
CID 131779328
(2-nonadecanoyloxy-3-pentadecanoyloxypropyl) octacosanoate
CID 165219231
(3-heptanoyloxy-2-octanoyloxypropyl) dodecanoate
CID 3085368
(3-hexadecanoyloxy-2-icosanoyloxypropyl) docosanoate
CID 132975205
[(2S)-3-octanoyloxy-2-tetradecanoyloxypropyl] octadecanoate
CID 131778910
(3-heptadecanoyloxy-2-octadecanoyloxypropyl) tricosanoate
CID 165280255

Frequently Asked Questions

What is the IUPAC name of [2-[9,10-bis[[(E)-3-phenylprop-2-enoyl]oxy]hexadecanoyloxy]-3-[9,10-bis[[(E)-3-phenylprop-2-enoyl]oxy]octadecanoyloxy]propyl] 9,10,12,13-tetrakis[[(E)-3-phenylprop-2-enoyl]oxy]octadecanoate?
The IUPAC name of [2-[9,10-bis[[(E)-3-phenylprop-2-enoyl]oxy]hexadecanoyloxy]-3-[9,10-bis[[(E)-3-phenylprop-2-enoyl]oxy]octadecanoyloxy]propyl] 9,10,12,13-tetrakis[[(E)-3-phenylprop-2-enoyl]oxy]octadecanoate (CID 90315806) is [2-[9,10-bis[[(E)-3-phenylprop-2-enoyl]oxy]hexadecanoyloxy]-3-[9,10-bis[[(E)-3-phenylprop-2-enoyl]oxy]octadecanoyloxy]propyl] 9,10,12,13-tetrakis[[(E)-3-phenylprop-2-enoyl]oxy]octadecanoate.
What is the SMILES notation for [2-[9,10-bis[[(E)-3-phenylprop-2-enoyl]oxy]hexadecanoyloxy]-3-[9,10-bis[[(E)-3-phenylprop-2-enoyl]oxy]octadecanoyloxy]propyl] 9,10,12,13-tetrakis[[(E)-3-phenylprop-2-enoyl]oxy]octadecanoate?
The canonical SMILES for [2-[9,10-bis[[(E)-3-phenylprop-2-enoyl]oxy]hexadecanoyloxy]-3-[9,10-bis[[(E)-3-phenylprop-2-enoyl]oxy]octadecanoyloxy]propyl] 9,10,12,13-tetrakis[[(E)-3-phenylprop-2-enoyl]oxy]octadecanoate is CCCCCCCCC(OC(=O)/C=C/c1ccccc1)C(CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC(OC(=O)/C=C/c1ccccc1)C(CC(OC(=O)/C=C/c1ccccc1)C(CCCCC)OC(=O)/C=C/c1ccccc1)OC(=O)/C=C/c1ccccc1)OC(=O)CCCCCCCC(OC(=O)/C=C/c1ccccc1)C(CCCCCC)OC(=O)/C=C/c1ccccc1)OC(=O)/C=C/c1ccccc1.
What is the InChIKey of [2-[9,10-bis[[(E)-3-phenylprop-2-enoyl]oxy]hexadecanoyloxy]-3-[9,10-bis[[(E)-3-phenylprop-2-enoyl]oxy]octadecanoyloxy]propyl] 9,10,12,13-tetrakis[[(E)-3-phenylprop-2-enoyl]oxy]octadecanoate?
The InChIKey is KDNQFQYYVJMBQK-BMPYZNIRSA-N. The full InChI is InChI=1S/C127H154O22/c1-4-7-10-12-16-49-74-111(144-122(133)91-83-102-60-36-25-37-61-102)112(145-123(134)92-84-103-62-38-26-39-63-103)76-50-17-13-20-53-78-117(128)139-98-108(141-119(130)80-55-22-15-18-51-75-110(143-121(132)90-82-101-58-34-24-35-59-101)109(73-48-11-8-5-2)142-120(131)89-81-100-56-32-23-33-57-100)99-140-118(129)79-54-21-14-19-52-77-114(147-125(136)94-86-105-66-42-28-43-67-105)116(149-127(138)96-88-107-70-46-30-47-71-107)97-115(148-126(137)95-87-106-68-44-29-45-69-106)113(72-31-9-6-3)146-124(135)93-85-104-64-40-27-41-65-104/h23-30,32-47,56-71,81-96,108-116H,4-22,31,48-55,72-80,97-99H2,1-3H3/b89-81+,90-82+,91-83+,92-84+,93-85+,94-86+,95-87+,96-88+.
What are the key properties of [2-[9,10-bis[[(E)-3-phenylprop-2-enoyl]oxy]hexadecanoyloxy]-3-[9,10-bis[[(E)-3-phenylprop-2-enoyl]oxy]octadecanoyloxy]propyl] 9,10,12,13-tetrakis[[(E)-3-phenylprop-2-enoyl]oxy]octadecanoate?
[2-[9,10-bis[[(E)-3-phenylprop-2-enoyl]oxy]hexadecanoyloxy]-3-[9,10-bis[[(E)-3-phenylprop-2-enoyl]oxy]octadecanoyloxy]propyl] 9,10,12,13-tetrakis[[(E)-3-phenylprop-2-enoyl]oxy]octadecanoate has a molecular weight of 2032.61 g/mol, XLogP of 27.87, 75 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[9,10-bis[[(E)-3-phenylprop-2-enoyl]oxy]hexadecanoyloxy]-3-[9,10-bis[[(E)-3-phenylprop-2-enoyl]oxy]octadecanoyloxy]propyl] 9,10,12,13-tetrakis[[(E)-3-phenylprop-2-enoyl]oxy]octadecanoate is sourced from PubChem (CID 90315806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).