2-(2-octadec-9-enoyl-4-oxo-3-pentadec-6-enylhenicos-12-enoyl)oxydodecanoic acid

C66H120O6 — CID 173386211

IUPAC2-(2-octadec-9-enoyl-4-oxo-3-pentadec-6-enylhenicos-12-enoyl)oxydodecanoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)C(CCCCCC=CCCCCCCCC)C(C(=O)CCCCCCCC=CCCCCCCCC)C(=O)OC(CCCCCCCCCC)C(=O)O
InChIInChI=1S/C66H120O6/c1-5-9-13-17-21-25-28-31-33-36-39-42-45-49-53-57-61(67)60(56-52-48-44-41-38-35-30-27-23-19-15-11-7-3)64(66(71)72-63(65(69)70)59-55-51-47-24-20-16-12-8-4)62(68)58-54-50-46-43-40-37-34-32-29-26-22-18-14-10-6-2/h31-35,38,60,63-64H,5-30,36-37,39-59H2,1-4H3,(H,69,70)
InChIKeyROZDCMHYYOOIKK-UHFFFAOYSA-N
MW1009.68 g/mol
LogP21.22
Rot. Bonds58

About 2-(2-octadec-9-enoyl-4-oxo-3-pentadec-6-enylhenicos-12-enoyl)oxydodecanoic acid

2-(2-octadec-9-enoyl-4-oxo-3-pentadec-6-enylhenicos-12-enoyl)oxydodecanoic acid (PubChem CID 173386211) has the molecular formula C66H120O6 and a molecular weight of 1009.68 g/mol. Its IUPAC name is 2-(2-octadec-9-enoyl-4-oxo-3-pentadec-6-enylhenicos-12-enoyl)oxydodecanoic acid.

Molecular Properties

Compound Name2-(2-octadec-9-enoyl-4-oxo-3-pentadec-6-enylhenicos-12-enoyl)oxydodecanoic acid
PubChem CID173386211
Molecular FormulaC66H120O6
Molecular Weight1009.68 g/mol
Exact Mass1008.91
IUPAC Name2-(2-octadec-9-enoyl-4-oxo-3-pentadec-6-enylhenicos-12-enoyl)oxydodecanoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)C(CCCCCC=CCCCCCCCC)C(C(=O)CCCCCCCC=CCCCCCCCC)C(=O)OC(CCCCCCCCCC)C(=O)O
InChIInChI=1S/C66H120O6/c1-5-9-13-17-21-25-28-31-33-36-39-42-45-49-53-57-61(67)60(56-52-48-44-41-38-35-30-27-23-19-15-11-7-3)64(66(71)72-63(65(69)70)59-55-51-47-24-20-16-12-8-4)62(68)58-54-50-46-43-40-37-34-32-29-26-22-18-14-10-6-2/h31-35,38,60,63-64H,5-30,36-37,39-59H2,1-4H3,(H,69,70)
InChIKeyROZDCMHYYOOIKK-UHFFFAOYSA-N
XLogP21.22
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds58
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.68
LogP ≤ 521.22
H-Bond Donors ≤ 51
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

2-[(Z)-hexadec-9-enoyl]oxyicosanoic acid
CID 134774812
2-[(Z)-nonadec-10-enoyl]oxydocosanoic acid
CID 171117635
2-[(Z)-octadec-9-enoyl]oxytetracosanoic acid
CID 134757105
2-[(Z)-heptadec-10-enoyl]oxytetradecanoic acid
CID 134785536
2-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyicosanoic acid
CID 134754467
2-[(13Z,16Z)-docosa-13,16-dienoyl]oxyoctadecanoic acid
CID 134737432
2-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid
CID 134734518
2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyicosanoic acid
CID 134728858
3-hydroxy-4-oxo-4-(17-oxotetratriacont-25-en-16-yloxy)butanoic acid
CID 173395648
(Z)-2-octadec-2-enoyloxyoctadec-9-enoic acid
CID 173127427
2-dodecyl-3-oxotetracos-15-enoic acid
CID 173128704
(Z)-2-hexadecyl-3-oxoicos-11-enoic acid
CID 141153768

Frequently Asked Questions

What is the IUPAC name of 2-(2-octadec-9-enoyl-4-oxo-3-pentadec-6-enylhenicos-12-enoyl)oxydodecanoic acid?
The IUPAC name of 2-(2-octadec-9-enoyl-4-oxo-3-pentadec-6-enylhenicos-12-enoyl)oxydodecanoic acid (CID 173386211) is 2-(2-octadec-9-enoyl-4-oxo-3-pentadec-6-enylhenicos-12-enoyl)oxydodecanoic acid.
What is the SMILES notation for 2-(2-octadec-9-enoyl-4-oxo-3-pentadec-6-enylhenicos-12-enoyl)oxydodecanoic acid?
The canonical SMILES for 2-(2-octadec-9-enoyl-4-oxo-3-pentadec-6-enylhenicos-12-enoyl)oxydodecanoic acid is CCCCCCCCC=CCCCCCCCC(=O)C(CCCCCC=CCCCCCCCC)C(C(=O)CCCCCCCC=CCCCCCCCC)C(=O)OC(CCCCCCCCCC)C(=O)O.
What is the InChIKey of 2-(2-octadec-9-enoyl-4-oxo-3-pentadec-6-enylhenicos-12-enoyl)oxydodecanoic acid?
The InChIKey is ROZDCMHYYOOIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H120O6/c1-5-9-13-17-21-25-28-31-33-36-39-42-45-49-53-57-61(67)60(56-52-48-44-41-38-35-30-27-23-19-15-11-7-3)64(66(71)72-63(65(69)70)59-55-51-47-24-20-16-12-8-4)62(68)58-54-50-46-43-40-37-34-32-29-26-22-18-14-10-6-2/h31-35,38,60,63-64H,5-30,36-37,39-59H2,1-4H3,(H,69,70).
What are the key properties of 2-(2-octadec-9-enoyl-4-oxo-3-pentadec-6-enylhenicos-12-enoyl)oxydodecanoic acid?
2-(2-octadec-9-enoyl-4-oxo-3-pentadec-6-enylhenicos-12-enoyl)oxydodecanoic acid has a molecular weight of 1009.68 g/mol, XLogP of 21.22, 58 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-octadec-9-enoyl-4-oxo-3-pentadec-6-enylhenicos-12-enoyl)oxydodecanoic acid is sourced from PubChem (CID 173386211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).