(2R)-2-[(1R)-14-[2-[(Z)-hexatriacont-15-enyl]cyclopropyl]-1-hydroxytetradecyl]hexacosanoate

C79H153O3- — CID 91972297

IUPAC(2R)-2-[(1R)-14-[2-[(Z)-hexatriacont-15-enyl]cyclopropyl]-1-hydroxytetradecyl]hexacosanoate
SMILESCCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)[O-]
InChIInChI=1S/C79H154O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-50-54-58-62-66-70-75-74-76(75)71-67-63-59-55-51-49-53-57-61-65-69-73-78(80)77(79(81)82)72-68-64-60-56-52-48-46-44-42-40-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,75-78,80H,3-33,36-74H2,1-2H3,(H,81,82)/p-1/b35-34-/t75?,76?,77-,78-/m1/s1
InChIKeyKDYIABBZMLDLHA-MYDHLENQSA-M
MW1151.09 g/mol
LogP26.86
Rot. Bonds73

About (2R)-2-[(1R)-14-[2-[(Z)-hexatriacont-15-enyl]cyclopropyl]-1-hydroxytetradecyl]hexacosanoate

(2R)-2-[(1R)-14-[2-[(Z)-hexatriacont-15-enyl]cyclopropyl]-1-hydroxytetradecyl]hexacosanoate (PubChem CID 91972297) has the molecular formula C79H153O3- and a molecular weight of 1151.09 g/mol. Its IUPAC name is (2R)-2-[(1R)-14-[2-[(Z)-hexatriacont-15-enyl]cyclopropyl]-1-hydroxytetradecyl]hexacosanoate.

Molecular Properties

Compound Name(2R)-2-[(1R)-14-[2-[(Z)-hexatriacont-15-enyl]cyclopropyl]-1-hydroxytetradecyl]hexacosanoate
PubChem CID91972297
Molecular FormulaC79H153O3-
Molecular Weight1151.09 g/mol
Exact Mass1150.18
IUPAC Name(2R)-2-[(1R)-14-[2-[(Z)-hexatriacont-15-enyl]cyclopropyl]-1-hydroxytetradecyl]hexacosanoate
SMILESCCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)[O-]
InChIInChI=1S/C79H154O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-50-54-58-62-66-70-75-74-76(75)71-67-63-59-55-51-49-53-57-61-65-69-73-78(80)77(79(81)82)72-68-64-60-56-52-48-46-44-42-40-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,75-78,80H,3-33,36-74H2,1-2H3,(H,81,82)/p-1/b35-34-/t75?,76?,77-,78-/m1/s1
InChIKeyKDYIABBZMLDLHA-MYDHLENQSA-M
XLogP26.86
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds73
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001151.09
LogP ≤ 526.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R)-14-[2-[(Z)-hexatriacont-15-enyl]cyclopropyl]-1-hydroxytetradecyl]hexacosanoate?
The IUPAC name of (2R)-2-[(1R)-14-[2-[(Z)-hexatriacont-15-enyl]cyclopropyl]-1-hydroxytetradecyl]hexacosanoate (CID 91972297) is (2R)-2-[(1R)-14-[2-[(Z)-hexatriacont-15-enyl]cyclopropyl]-1-hydroxytetradecyl]hexacosanoate.
What is the SMILES notation for (2R)-2-[(1R)-14-[2-[(Z)-hexatriacont-15-enyl]cyclopropyl]-1-hydroxytetradecyl]hexacosanoate?
The canonical SMILES for (2R)-2-[(1R)-14-[2-[(Z)-hexatriacont-15-enyl]cyclopropyl]-1-hydroxytetradecyl]hexacosanoate is CCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)[O-].
What is the InChIKey of (2R)-2-[(1R)-14-[2-[(Z)-hexatriacont-15-enyl]cyclopropyl]-1-hydroxytetradecyl]hexacosanoate?
The InChIKey is KDYIABBZMLDLHA-MYDHLENQSA-M. The full InChI is InChI=1S/C79H154O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-50-54-58-62-66-70-75-74-76(75)71-67-63-59-55-51-49-53-57-61-65-69-73-78(80)77(79(81)82)72-68-64-60-56-52-48-46-44-42-40-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,75-78,80H,3-33,36-74H2,1-2H3,(H,81,82)/p-1/b35-34-/t75?,76?,77-,78-/m1/s1.
What are the key properties of (2R)-2-[(1R)-14-[2-[(Z)-hexatriacont-15-enyl]cyclopropyl]-1-hydroxytetradecyl]hexacosanoate?
(2R)-2-[(1R)-14-[2-[(Z)-hexatriacont-15-enyl]cyclopropyl]-1-hydroxytetradecyl]hexacosanoate has a molecular weight of 1151.09 g/mol, XLogP of 26.86, 73 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1R)-14-[2-[(Z)-hexatriacont-15-enyl]cyclopropyl]-1-hydroxytetradecyl]hexacosanoate is sourced from PubChem (CID 91972297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).