[3-[10-(4-hydroxy-2-methyl-3-oxopentan-2-yl)oxy-9-prop-2-enoyloxyoctadecanoyl]oxy-2-[(Z)-12-(4-hydroxy-2-methyl-3-oxopentan-2-yl)oxy-13-prop-2-enoyloxyoctadec-9-enoyl]oxypropyl] 10-hydroxy-9-prop-2-enoyloxyoctadecanoate

C78H134O19 — CID 155171275

IUPAC[3-[10-(4-hydroxy-2-methyl-3-oxopentan-2-yl)oxy-9-prop-2-enoyloxyoctadecanoyl]oxy-2-[(Z)-12-(4-hydroxy-2-methyl-3-oxopentan-2-yl)oxy-13-prop-2-enoyloxyoctadec-9-enoyl]oxypropyl] 10-hydroxy-9-prop-2-enoyloxyoctadecanoate
SMILESC=CC(=O)OC(CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC(OC(=O)C=C)C(CCCCCCCC)OC(C)(C)C(=O)C(C)O)OC(=O)CCCCCCC/C=C\CC(OC(C)(C)C(=O)C(C)O)C(CCCCC)OC(=O)C=C)C(O)CCCCCCCC
InChIInChI=1S/C78H134O19/c1-13-19-22-24-32-41-49-63(81)64(93-69(82)16-4)50-42-35-30-38-46-55-72(85)90-58-62(92-74(87)57-48-37-29-27-26-28-34-45-54-67(96-77(9,10)75(88)60(7)79)65(51-40-21-15-3)94-70(83)17-5)59-91-73(86)56-47-39-31-36-43-52-66(95-71(84)18-6)68(53-44-33-25-23-20-14-2)97-78(11,12)76(89)61(8)80/h16-18,34,45,60-68,79-81H,4-6,13-15,19-33,35-44,46-59H2,1-3,7-12H3/b45-34-
InChIKeyNNKXYPAZETZCCH-MBLPBCRHSA-N
MW1375.91 g/mol
LogP16.09
Rot. Bonds66

About [3-[10-(4-hydroxy-2-methyl-3-oxopentan-2-yl)oxy-9-prop-2-enoyloxyoctadecanoyl]oxy-2-[(Z)-12-(4-hydroxy-2-methyl-3-oxopentan-2-yl)oxy-13-prop-2-enoyloxyoctadec-9-enoyl]oxypropyl] 10-hydroxy-9-prop-2-enoyloxyoctadecanoate

[3-[10-(4-hydroxy-2-methyl-3-oxopentan-2-yl)oxy-9-prop-2-enoyloxyoctadecanoyl]oxy-2-[(Z)-12-(4-hydroxy-2-methyl-3-oxopentan-2-yl)oxy-13-prop-2-enoyloxyoctadec-9-enoyl]oxypropyl] 10-hydroxy-9-prop-2-enoyloxyoctadecanoate (PubChem CID 155171275) has the molecular formula C78H134O19 and a molecular weight of 1375.91 g/mol. Its IUPAC name is [3-[10-(4-hydroxy-2-methyl-3-oxopentan-2-yl)oxy-9-prop-2-enoyloxyoctadecanoyl]oxy-2-[(Z)-12-(4-hydroxy-2-methyl-3-oxopentan-2-yl)oxy-13-prop-2-enoyloxyoctadec-9-enoyl]oxypropyl] 10-hydroxy-9-prop-2-enoyloxyoctadecanoate.

Molecular Properties

Compound Name[3-[10-(4-hydroxy-2-methyl-3-oxopentan-2-yl)oxy-9-prop-2-enoyloxyoctadecanoyl]oxy-2-[(Z)-12-(4-hydroxy-2-methyl-3-oxopentan-2-yl)oxy-13-prop-2-enoyloxyoctadec-9-enoyl]oxypropyl] 10-hydroxy-9-prop-2-enoyloxyoctadecanoate
PubChem CID155171275
Molecular FormulaC78H134O19
Molecular Weight1375.91 g/mol
Exact Mass1374.95
IUPAC Name[3-[10-(4-hydroxy-2-methyl-3-oxopentan-2-yl)oxy-9-prop-2-enoyloxyoctadecanoyl]oxy-2-[(Z)-12-(4-hydroxy-2-methyl-3-oxopentan-2-yl)oxy-13-prop-2-enoyloxyoctadec-9-enoyl]oxypropyl] 10-hydroxy-9-prop-2-enoyloxyoctadecanoate
SMILESC=CC(=O)OC(CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC(OC(=O)C=C)C(CCCCCCCC)OC(C)(C)C(=O)C(C)O)OC(=O)CCCCCCC/C=C\CC(OC(C)(C)C(=O)C(C)O)C(CCCCC)OC(=O)C=C)C(O)CCCCCCCC
InChIInChI=1S/C78H134O19/c1-13-19-22-24-32-41-49-63(81)64(93-69(82)16-4)50-42-35-30-38-46-55-72(85)90-58-62(92-74(87)57-48-37-29-27-26-28-34-45-54-67(96-77(9,10)75(88)60(7)79)65(51-40-21-15-3)94-70(83)17-5)59-91-73(86)56-47-39-31-36-43-52-66(95-71(84)18-6)68(53-44-33-25-23-20-14-2)97-78(11,12)76(89)61(8)80/h16-18,34,45,60-68,79-81H,4-6,13-15,19-33,35-44,46-59H2,1-3,7-12H3/b45-34-
InChIKeyNNKXYPAZETZCCH-MBLPBCRHSA-N
XLogP16.09
TPSA271.09 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds66
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001375.91
LogP ≤ 516.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [3-[10-(4-hydroxy-2-methyl-3-oxopentan-2-yl)oxy-9-prop-2-enoyloxyoctadecanoyl]oxy-2-[(Z)-12-(4-hydroxy-2-methyl-3-oxopentan-2-yl)oxy-13-prop-2-enoyloxyoctadec-9-enoyl]oxypropyl] 10-hydroxy-9-prop-2-enoyloxyoctadecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[10-(4-hydroxy-2-methyl-3-oxopentan-2-yl)oxy-9-prop-2-enoyloxyoctadecanoyl]oxy-2-[(Z)-12-(4-hydroxy-2-methyl-3-oxopentan-2-yl)oxy-13-prop-2-enoyloxyoctadec-9-enoyl]oxypropyl] 10-hydroxy-9-prop-2-enoyloxyoctadecanoate?
The IUPAC name of [3-[10-(4-hydroxy-2-methyl-3-oxopentan-2-yl)oxy-9-prop-2-enoyloxyoctadecanoyl]oxy-2-[(Z)-12-(4-hydroxy-2-methyl-3-oxopentan-2-yl)oxy-13-prop-2-enoyloxyoctadec-9-enoyl]oxypropyl] 10-hydroxy-9-prop-2-enoyloxyoctadecanoate (CID 155171275) is [3-[10-(4-hydroxy-2-methyl-3-oxopentan-2-yl)oxy-9-prop-2-enoyloxyoctadecanoyl]oxy-2-[(Z)-12-(4-hydroxy-2-methyl-3-oxopentan-2-yl)oxy-13-prop-2-enoyloxyoctadec-9-enoyl]oxypropyl] 10-hydroxy-9-prop-2-enoyloxyoctadecanoate.
What is the SMILES notation for [3-[10-(4-hydroxy-2-methyl-3-oxopentan-2-yl)oxy-9-prop-2-enoyloxyoctadecanoyl]oxy-2-[(Z)-12-(4-hydroxy-2-methyl-3-oxopentan-2-yl)oxy-13-prop-2-enoyloxyoctadec-9-enoyl]oxypropyl] 10-hydroxy-9-prop-2-enoyloxyoctadecanoate?
The canonical SMILES for [3-[10-(4-hydroxy-2-methyl-3-oxopentan-2-yl)oxy-9-prop-2-enoyloxyoctadecanoyl]oxy-2-[(Z)-12-(4-hydroxy-2-methyl-3-oxopentan-2-yl)oxy-13-prop-2-enoyloxyoctadec-9-enoyl]oxypropyl] 10-hydroxy-9-prop-2-enoyloxyoctadecanoate is C=CC(=O)OC(CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC(OC(=O)C=C)C(CCCCCCCC)OC(C)(C)C(=O)C(C)O)OC(=O)CCCCCCC/C=C\CC(OC(C)(C)C(=O)C(C)O)C(CCCCC)OC(=O)C=C)C(O)CCCCCCCC.
What is the InChIKey of [3-[10-(4-hydroxy-2-methyl-3-oxopentan-2-yl)oxy-9-prop-2-enoyloxyoctadecanoyl]oxy-2-[(Z)-12-(4-hydroxy-2-methyl-3-oxopentan-2-yl)oxy-13-prop-2-enoyloxyoctadec-9-enoyl]oxypropyl] 10-hydroxy-9-prop-2-enoyloxyoctadecanoate?
The InChIKey is NNKXYPAZETZCCH-MBLPBCRHSA-N. The full InChI is InChI=1S/C78H134O19/c1-13-19-22-24-32-41-49-63(81)64(93-69(82)16-4)50-42-35-30-38-46-55-72(85)90-58-62(92-74(87)57-48-37-29-27-26-28-34-45-54-67(96-77(9,10)75(88)60(7)79)65(51-40-21-15-3)94-70(83)17-5)59-91-73(86)56-47-39-31-36-43-52-66(95-71(84)18-6)68(53-44-33-25-23-20-14-2)97-78(11,12)76(89)61(8)80/h16-18,34,45,60-68,79-81H,4-6,13-15,19-33,35-44,46-59H2,1-3,7-12H3/b45-34-.
What are the key properties of [3-[10-(4-hydroxy-2-methyl-3-oxopentan-2-yl)oxy-9-prop-2-enoyloxyoctadecanoyl]oxy-2-[(Z)-12-(4-hydroxy-2-methyl-3-oxopentan-2-yl)oxy-13-prop-2-enoyloxyoctadec-9-enoyl]oxypropyl] 10-hydroxy-9-prop-2-enoyloxyoctadecanoate?
[3-[10-(4-hydroxy-2-methyl-3-oxopentan-2-yl)oxy-9-prop-2-enoyloxyoctadecanoyl]oxy-2-[(Z)-12-(4-hydroxy-2-methyl-3-oxopentan-2-yl)oxy-13-prop-2-enoyloxyoctadec-9-enoyl]oxypropyl] 10-hydroxy-9-prop-2-enoyloxyoctadecanoate has a molecular weight of 1375.91 g/mol, XLogP of 16.09, 66 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[10-(4-hydroxy-2-methyl-3-oxopentan-2-yl)oxy-9-prop-2-enoyloxyoctadecanoyl]oxy-2-[(Z)-12-(4-hydroxy-2-methyl-3-oxopentan-2-yl)oxy-13-prop-2-enoyloxyoctadec-9-enoyl]oxypropyl] 10-hydroxy-9-prop-2-enoyloxyoctadecanoate is sourced from PubChem (CID 155171275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).