octadecanoyl (Z,12R)-12-octadecanoyloxyoctadec-9-enoate

C54H102O5 — CID 174335049

IUPACoctadecanoyl (Z,12R)-12-octadecanoyloxyoctadec-9-enoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCC/C=C\C[C@@H](CCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H102O5/c1-4-7-10-13-15-17-19-21-23-25-27-29-34-38-43-48-52(55)58-51(46-41-12-9-6-3)47-42-37-33-31-32-36-40-45-50-54(57)59-53(56)49-44-39-35-30-28-26-24-22-20-18-16-14-11-8-5-2/h37,42,51H,4-36,38-41,43-50H2,1-3H3/b42-37-/t51-/m1/s1
InChIKeyYWYXFFOXMLVPSR-USJOVIKVSA-N
MW831.40 g/mol
LogP18.14
Rot. Bonds48

About octadecanoyl (Z,12R)-12-octadecanoyloxyoctadec-9-enoate

octadecanoyl (Z,12R)-12-octadecanoyloxyoctadec-9-enoate (PubChem CID 174335049) has the molecular formula C54H102O5 and a molecular weight of 831.40 g/mol. Its IUPAC name is octadecanoyl (Z,12R)-12-octadecanoyloxyoctadec-9-enoate.

Molecular Properties

Compound Nameoctadecanoyl (Z,12R)-12-octadecanoyloxyoctadec-9-enoate
PubChem CID174335049
Molecular FormulaC54H102O5
Molecular Weight831.40 g/mol
Exact Mass830.77
IUPAC Nameoctadecanoyl (Z,12R)-12-octadecanoyloxyoctadec-9-enoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCC/C=C\C[C@@H](CCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H102O5/c1-4-7-10-13-15-17-19-21-23-25-27-29-34-38-43-48-52(55)58-51(46-41-12-9-6-3)47-42-37-33-31-32-36-40-45-50-54(57)59-53(56)49-44-39-35-30-28-26-24-22-20-18-16-14-11-8-5-2/h37,42,51H,4-36,38-41,43-50H2,1-3H3/b42-37-/t51-/m1/s1
InChIKeyYWYXFFOXMLVPSR-USJOVIKVSA-N
XLogP18.14
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds48
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.40
LogP ≤ 518.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(Z,12R)-12-(9-carboxynonanoyloxy)octadec-9-enoic acid
CID 87637964
methyl (Z,12R)-12-hexanoyloxyoctadec-9-enoate
CID 172508929
(E)-12-[(E)-12-[(E)-octadec-9-enoyl]oxyoctadec-9-enoyl]oxyoctadec-9-enoic acid
CID 167334559
icosan-9-yl (Z)-docos-13-enoate
CID 25125275
icosan-9-yl 12-hydroxyoctadec-9-enoate
CID 71340306
(Z,12R)-12-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxyoctadec-9-enoic acid
CID 87110525
(Z,14R)-14-(14-hydroxyicos-11-enoyloxy)henicos-11-enoic acid
CID 87208261
ethane;[(7Z,26Z)-tritriaconta-7,26-dien-17-yl] pentanoate
CID 171792492
5-O-[(9Z,33Z)-36-[5-(aminomethoxy)-5-oxopentanoyl]oxy-18,25-dioxodotetraconta-9,33-dien-7-yl] 1-O-(aminomethyl) pentanedioate
CID 153296907
(Z)-9-heptanoyloxyhexacos-15-enoic acid
CID 138304803
6-[(Z)-tetracos-15-enoyl]oxyheptadecanoic acid
CID 134754662
7-[(Z)-docos-13-enoyl]oxytetracosanoic acid
CID 134750724

Frequently Asked Questions

What is the IUPAC name of octadecanoyl (Z,12R)-12-octadecanoyloxyoctadec-9-enoate?
The IUPAC name of octadecanoyl (Z,12R)-12-octadecanoyloxyoctadec-9-enoate (CID 174335049) is octadecanoyl (Z,12R)-12-octadecanoyloxyoctadec-9-enoate.
What is the SMILES notation for octadecanoyl (Z,12R)-12-octadecanoyloxyoctadec-9-enoate?
The canonical SMILES for octadecanoyl (Z,12R)-12-octadecanoyloxyoctadec-9-enoate is CCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCC/C=C\C[C@@H](CCCCCC)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of octadecanoyl (Z,12R)-12-octadecanoyloxyoctadec-9-enoate?
The InChIKey is YWYXFFOXMLVPSR-USJOVIKVSA-N. The full InChI is InChI=1S/C54H102O5/c1-4-7-10-13-15-17-19-21-23-25-27-29-34-38-43-48-52(55)58-51(46-41-12-9-6-3)47-42-37-33-31-32-36-40-45-50-54(57)59-53(56)49-44-39-35-30-28-26-24-22-20-18-16-14-11-8-5-2/h37,42,51H,4-36,38-41,43-50H2,1-3H3/b42-37-/t51-/m1/s1.
What are the key properties of octadecanoyl (Z,12R)-12-octadecanoyloxyoctadec-9-enoate?
octadecanoyl (Z,12R)-12-octadecanoyloxyoctadec-9-enoate has a molecular weight of 831.40 g/mol, XLogP of 18.14, 48 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octadecanoyl (Z,12R)-12-octadecanoyloxyoctadec-9-enoate is sourced from PubChem (CID 174335049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).