9-[(1S,2R)-2-[(E,2S,19S,20S)-19-methoxy-20-methyloctatriacont-4-en-2-yl]cyclopropyl]nonyl 2,2-dimethylpropanoate

C57H110O3 — CID 90115257

IUPAC9-[(1S,2R)-2-[(E,2S,19S,20S)-19-methoxy-20-methyloctatriacont-4-en-2-yl]cyclopropyl]nonyl 2,2-dimethylpropanoate
SMILESCCCCCCCCCCCCCCCCCC[C@H](C)[C@H](CCCCCCCCCCCCC/C=C/C[C@H](C)[C@H]1C[C@@H]1CCCCCCCCCOC(=O)C(C)(C)C)OC
InChIInChI=1S/C57H110O3/c1-8-9-10-11-12-13-14-15-16-17-21-24-27-31-36-41-46-52(3)55(59-7)48-43-38-33-28-25-22-19-18-20-23-26-30-35-40-45-51(2)54-50-53(54)47-42-37-32-29-34-39-44-49-60-56(58)57(4,5)6/h35,40,51-55H,8-34,36-39,41-50H2,1-7H3/b40-35+/t51-,52-,53-,54+,55-/m0/s1
InChIKeyYKJAZSYOTJOVPA-QVRGNXRWSA-N
MW843.50 g/mol
LogP19.29
Rot. Bonds46

About 9-[(1S,2R)-2-[(E,2S,19S,20S)-19-methoxy-20-methyloctatriacont-4-en-2-yl]cyclopropyl]nonyl 2,2-dimethylpropanoate

9-[(1S,2R)-2-[(E,2S,19S,20S)-19-methoxy-20-methyloctatriacont-4-en-2-yl]cyclopropyl]nonyl 2,2-dimethylpropanoate (PubChem CID 90115257) has the molecular formula C57H110O3 and a molecular weight of 843.50 g/mol. Its IUPAC name is 9-[(1S,2R)-2-[(E,2S,19S,20S)-19-methoxy-20-methyloctatriacont-4-en-2-yl]cyclopropyl]nonyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name9-[(1S,2R)-2-[(E,2S,19S,20S)-19-methoxy-20-methyloctatriacont-4-en-2-yl]cyclopropyl]nonyl 2,2-dimethylpropanoate
PubChem CID90115257
Molecular FormulaC57H110O3
Molecular Weight843.50 g/mol
Exact Mass842.85
IUPAC Name9-[(1S,2R)-2-[(E,2S,19S,20S)-19-methoxy-20-methyloctatriacont-4-en-2-yl]cyclopropyl]nonyl 2,2-dimethylpropanoate
SMILESCCCCCCCCCCCCCCCCCC[C@H](C)[C@H](CCCCCCCCCCCCC/C=C/C[C@H](C)[C@H]1C[C@@H]1CCCCCCCCCOC(=O)C(C)(C)C)OC
InChIInChI=1S/C57H110O3/c1-8-9-10-11-12-13-14-15-16-17-21-24-27-31-36-41-46-52(3)55(59-7)48-43-38-33-28-25-22-19-18-20-23-26-30-35-40-45-51(2)54-50-53(54)47-42-37-32-29-34-39-44-49-60-56(58)57(4,5)6/h35,40,51-55H,8-34,36-39,41-50H2,1-7H3/b40-35+/t51-,52-,53-,54+,55-/m0/s1
InChIKeyYKJAZSYOTJOVPA-QVRGNXRWSA-N
XLogP19.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds46
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.50
LogP ≤ 519.29
H-Bond Donors ≤ 50
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 9-[(1S,2R)-2-[(E,2S,19S,20S)-19-methoxy-20-methyloctatriacont-4-en-2-yl]cyclopropyl]nonyl 2,2-dimethylpropanoate?
The IUPAC name of 9-[(1S,2R)-2-[(E,2S,19S,20S)-19-methoxy-20-methyloctatriacont-4-en-2-yl]cyclopropyl]nonyl 2,2-dimethylpropanoate (CID 90115257) is 9-[(1S,2R)-2-[(E,2S,19S,20S)-19-methoxy-20-methyloctatriacont-4-en-2-yl]cyclopropyl]nonyl 2,2-dimethylpropanoate.
What is the SMILES notation for 9-[(1S,2R)-2-[(E,2S,19S,20S)-19-methoxy-20-methyloctatriacont-4-en-2-yl]cyclopropyl]nonyl 2,2-dimethylpropanoate?
The canonical SMILES for 9-[(1S,2R)-2-[(E,2S,19S,20S)-19-methoxy-20-methyloctatriacont-4-en-2-yl]cyclopropyl]nonyl 2,2-dimethylpropanoate is CCCCCCCCCCCCCCCCCC[C@H](C)[C@H](CCCCCCCCCCCCC/C=C/C[C@H](C)[C@H]1C[C@@H]1CCCCCCCCCOC(=O)C(C)(C)C)OC.
What is the InChIKey of 9-[(1S,2R)-2-[(E,2S,19S,20S)-19-methoxy-20-methyloctatriacont-4-en-2-yl]cyclopropyl]nonyl 2,2-dimethylpropanoate?
The InChIKey is YKJAZSYOTJOVPA-QVRGNXRWSA-N. The full InChI is InChI=1S/C57H110O3/c1-8-9-10-11-12-13-14-15-16-17-21-24-27-31-36-41-46-52(3)55(59-7)48-43-38-33-28-25-22-19-18-20-23-26-30-35-40-45-51(2)54-50-53(54)47-42-37-32-29-34-39-44-49-60-56(58)57(4,5)6/h35,40,51-55H,8-34,36-39,41-50H2,1-7H3/b40-35+/t51-,52-,53-,54+,55-/m0/s1.
What are the key properties of 9-[(1S,2R)-2-[(E,2S,19S,20S)-19-methoxy-20-methyloctatriacont-4-en-2-yl]cyclopropyl]nonyl 2,2-dimethylpropanoate?
9-[(1S,2R)-2-[(E,2S,19S,20S)-19-methoxy-20-methyloctatriacont-4-en-2-yl]cyclopropyl]nonyl 2,2-dimethylpropanoate has a molecular weight of 843.50 g/mol, XLogP of 19.29, 46 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1S,2R)-2-[(E,2S,19S,20S)-19-methoxy-20-methyloctatriacont-4-en-2-yl]cyclopropyl]nonyl 2,2-dimethylpropanoate is sourced from PubChem (CID 90115257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).