2-[(Z)-12-acetyloxyoctadec-9-enoyl]oxybenzoic acid;[(Z)-18-(2-methylphenoxy)-18-oxooctadec-9-en-7-yl] 2-[(Z)-12-hydroxyoctadec-9-enoyl]oxybenzoate

C77H116O13 — CID 158493848

IUPAC2-[(Z)-12-acetyloxyoctadec-9-enoyl]oxybenzoic acid;[(Z)-18-(2-methylphenoxy)-18-oxooctadec-9-en-7-yl] 2-[(Z)-12-hydroxyoctadec-9-enoyl]oxybenzoate
SMILESCCCCCCC(C/C=C\CCCCCCCC(=O)Oc1ccccc1C(=O)O)OC(C)=O.CCCCCCC(O)C/C=C\CCCCCCCC(=O)Oc1ccccc1C(=O)OC(C/C=C\CCCCCCCC(=O)Oc1ccccc1C)CCCCCC
InChIInChI=1S/C50H76O7.C27H40O6/c1-4-6-8-22-33-43(51)34-23-18-14-10-12-16-21-27-41-49(53)57-47-39-31-29-37-45(47)50(54)55-44(35-24-9-7-5-2)36-25-19-15-11-13-17-20-26-40-48(52)56-46-38-30-28-32-42(46)3;1-3-4-5-12-17-23(32-22(2)28)18-13-10-8-6-7-9-11-14-21-26(29)33-25-20-16-15-19-24(25)27(30)31/h18-19,23,25,28-32,37-39,43-44,51H,4-17,20-22,24,26-27,33-36,40-41H2,1-3H3;10,13,15-16,19-20,23H,3-9,11-12,14,17-18,21H2,1-2H3,(H,30,31)/b23-18-,25-19-;13-10-
InChIKeyHJAMSEXBYAYYGO-LZTLIIRXSA-N
MW1249.76 g/mol
LogP20.56
Rot. Bonds52

About 2-[(Z)-12-acetyloxyoctadec-9-enoyl]oxybenzoic acid;[(Z)-18-(2-methylphenoxy)-18-oxooctadec-9-en-7-yl] 2-[(Z)-12-hydroxyoctadec-9-enoyl]oxybenzoate

2-[(Z)-12-acetyloxyoctadec-9-enoyl]oxybenzoic acid;[(Z)-18-(2-methylphenoxy)-18-oxooctadec-9-en-7-yl] 2-[(Z)-12-hydroxyoctadec-9-enoyl]oxybenzoate (PubChem CID 158493848) has the molecular formula C77H116O13 and a molecular weight of 1249.76 g/mol. Its IUPAC name is 2-[(Z)-12-acetyloxyoctadec-9-enoyl]oxybenzoic acid;[(Z)-18-(2-methylphenoxy)-18-oxooctadec-9-en-7-yl] 2-[(Z)-12-hydroxyoctadec-9-enoyl]oxybenzoate.

Molecular Properties

Compound Name2-[(Z)-12-acetyloxyoctadec-9-enoyl]oxybenzoic acid;[(Z)-18-(2-methylphenoxy)-18-oxooctadec-9-en-7-yl] 2-[(Z)-12-hydroxyoctadec-9-enoyl]oxybenzoate
PubChem CID158493848
Molecular FormulaC77H116O13
Molecular Weight1249.76 g/mol
Exact Mass1248.84
IUPAC Name2-[(Z)-12-acetyloxyoctadec-9-enoyl]oxybenzoic acid;[(Z)-18-(2-methylphenoxy)-18-oxooctadec-9-en-7-yl] 2-[(Z)-12-hydroxyoctadec-9-enoyl]oxybenzoate
SMILESCCCCCCC(C/C=C\CCCCCCCC(=O)Oc1ccccc1C(=O)O)OC(C)=O.CCCCCCC(O)C/C=C\CCCCCCCC(=O)Oc1ccccc1C(=O)OC(C/C=C\CCCCCCCC(=O)Oc1ccccc1C)CCCCCC
InChIInChI=1S/C50H76O7.C27H40O6/c1-4-6-8-22-33-43(51)34-23-18-14-10-12-16-21-27-41-49(53)57-47-39-31-29-37-45(47)50(54)55-44(35-24-9-7-5-2)36-25-19-15-11-13-17-20-26-40-48(52)56-46-38-30-28-32-42(46)3;1-3-4-5-12-17-23(32-22(2)28)18-13-10-8-6-7-9-11-14-21-26(29)33-25-20-16-15-19-24(25)27(30)31/h18-19,23,25,28-32,37-39,43-44,51H,4-17,20-22,24,26-27,33-36,40-41H2,1-3H3;10,13,15-16,19-20,23H,3-9,11-12,14,17-18,21H2,1-2H3,(H,30,31)/b23-18-,25-19-;13-10-
InChIKeyHJAMSEXBYAYYGO-LZTLIIRXSA-N
XLogP20.56
TPSA189.03 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds52
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001249.76
LogP ≤ 520.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[(Z)-12-acetyloxyoctadec-9-enoyl]oxybenzoic acid;[(Z)-18-(2-methylphenoxy)-18-oxooctadec-9-en-7-yl] 2-[(Z)-12-hydroxyoctadec-9-enoyl]oxybenzoate with MolForge

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Related Compounds

(Z,14R)-14-(14-hydroxyicos-11-enoyloxy)henicos-11-enoic acid
CID 87208261
(Z,12R)-12-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxyoctadec-9-enoic acid
CID 87110525
naphthalen-1-yl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 24881381
2-hydroxypentadec-8-en-6-yl 2-(2-hydroxypentadec-8-en-6-yloxy)benzoate
CID 90963435
icosan-9-yl 12-hydroxyoctadec-9-enoate
CID 71340306
acetyl (Z,12R)-12-hydroxyoctadec-9-enoate;1-methylchrysene
CID 161344266
acetyl (Z)-12-hydroxyoctadec-9-enoate;1-methylchrysene
CID 174907901
butyl (E)-12-acetyloxyheptadec-9-enoate
CID 11625141
2-hexadecanoyloxybenzoic acid;2-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxybenzoic acid;2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxybenzoic acid;2-[(9Z,11E)-octadeca-9,11-dienoyl]oxybenzoic acid;2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybenzoic acid;2-octadecanoyloxybenzoic acid;2-[(9Z,12Z,15E)-octadeca-9,12,15-trienoyl]oxybenzoic acid;2-[(Z)-octadec-9-enoyl]oxybenzoic acid;2-[(4E,7E,10E,13E,16E,19E)-tricosa-4,7,10,13,16,19-hexaenoyl]oxybenzoic acid
CID 159272736
hexadecan-4-yl (12R)-12-hydroxyoctadec-9-enoate
CID 91107487
(E)-12-[(E)-12-[(E)-octadec-9-enoyl]oxyoctadec-9-enoyl]oxyoctadec-9-enoic acid
CID 167334559
(Z,12R)-12-(9-carboxynonanoyloxy)octadec-9-enoic acid
CID 87637964

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-12-acetyloxyoctadec-9-enoyl]oxybenzoic acid;[(Z)-18-(2-methylphenoxy)-18-oxooctadec-9-en-7-yl] 2-[(Z)-12-hydroxyoctadec-9-enoyl]oxybenzoate?
The IUPAC name of 2-[(Z)-12-acetyloxyoctadec-9-enoyl]oxybenzoic acid;[(Z)-18-(2-methylphenoxy)-18-oxooctadec-9-en-7-yl] 2-[(Z)-12-hydroxyoctadec-9-enoyl]oxybenzoate (CID 158493848) is 2-[(Z)-12-acetyloxyoctadec-9-enoyl]oxybenzoic acid;[(Z)-18-(2-methylphenoxy)-18-oxooctadec-9-en-7-yl] 2-[(Z)-12-hydroxyoctadec-9-enoyl]oxybenzoate.
What is the SMILES notation for 2-[(Z)-12-acetyloxyoctadec-9-enoyl]oxybenzoic acid;[(Z)-18-(2-methylphenoxy)-18-oxooctadec-9-en-7-yl] 2-[(Z)-12-hydroxyoctadec-9-enoyl]oxybenzoate?
The canonical SMILES for 2-[(Z)-12-acetyloxyoctadec-9-enoyl]oxybenzoic acid;[(Z)-18-(2-methylphenoxy)-18-oxooctadec-9-en-7-yl] 2-[(Z)-12-hydroxyoctadec-9-enoyl]oxybenzoate is CCCCCCC(C/C=C\CCCCCCCC(=O)Oc1ccccc1C(=O)O)OC(C)=O.CCCCCCC(O)C/C=C\CCCCCCCC(=O)Oc1ccccc1C(=O)OC(C/C=C\CCCCCCCC(=O)Oc1ccccc1C)CCCCCC.
What is the InChIKey of 2-[(Z)-12-acetyloxyoctadec-9-enoyl]oxybenzoic acid;[(Z)-18-(2-methylphenoxy)-18-oxooctadec-9-en-7-yl] 2-[(Z)-12-hydroxyoctadec-9-enoyl]oxybenzoate?
The InChIKey is HJAMSEXBYAYYGO-LZTLIIRXSA-N. The full InChI is InChI=1S/C50H76O7.C27H40O6/c1-4-6-8-22-33-43(51)34-23-18-14-10-12-16-21-27-41-49(53)57-47-39-31-29-37-45(47)50(54)55-44(35-24-9-7-5-2)36-25-19-15-11-13-17-20-26-40-48(52)56-46-38-30-28-32-42(46)3;1-3-4-5-12-17-23(32-22(2)28)18-13-10-8-6-7-9-11-14-21-26(29)33-25-20-16-15-19-24(25)27(30)31/h18-19,23,25,28-32,37-39,43-44,51H,4-17,20-22,24,26-27,33-36,40-41H2,1-3H3;10,13,15-16,19-20,23H,3-9,11-12,14,17-18,21H2,1-2H3,(H,30,31)/b23-18-,25-19-;13-10-.
What are the key properties of 2-[(Z)-12-acetyloxyoctadec-9-enoyl]oxybenzoic acid;[(Z)-18-(2-methylphenoxy)-18-oxooctadec-9-en-7-yl] 2-[(Z)-12-hydroxyoctadec-9-enoyl]oxybenzoate?
2-[(Z)-12-acetyloxyoctadec-9-enoyl]oxybenzoic acid;[(Z)-18-(2-methylphenoxy)-18-oxooctadec-9-en-7-yl] 2-[(Z)-12-hydroxyoctadec-9-enoyl]oxybenzoate has a molecular weight of 1249.76 g/mol, XLogP of 20.56, 52 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-12-acetyloxyoctadec-9-enoyl]oxybenzoic acid;[(Z)-18-(2-methylphenoxy)-18-oxooctadec-9-en-7-yl] 2-[(Z)-12-hydroxyoctadec-9-enoyl]oxybenzoate is sourced from PubChem (CID 158493848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).