ethyl (2R)-8-oxo-2-(2-oxopentadecyl)icosanoate

C37H70O4 — CID 160643442

IUPACethyl (2R)-8-oxo-2-(2-oxopentadecyl)icosanoate
SMILESCCCCCCCCCCCCCC(=O)C[C@@H](CCCCCC(=O)CCCCCCCCCCCC)C(=O)OCC
InChIInChI=1S/C37H70O4/c1-4-7-9-11-13-15-17-19-21-23-27-32-36(39)33-34(37(40)41-6-3)29-25-24-28-31-35(38)30-26-22-20-18-16-14-12-10-8-5-2/h34H,4-33H2,1-3H3/t34-/m1/s1
InChIKeyJQMHSGDEPBYZEQ-UUWRZZSWSA-N
MW578.96 g/mol
LogP11.66
Rot. Bonds33

About ethyl (2R)-8-oxo-2-(2-oxopentadecyl)icosanoate

ethyl (2R)-8-oxo-2-(2-oxopentadecyl)icosanoate (PubChem CID 160643442) has the molecular formula C37H70O4 and a molecular weight of 578.96 g/mol. Its IUPAC name is ethyl (2R)-8-oxo-2-(2-oxopentadecyl)icosanoate.

Molecular Properties

Compound Nameethyl (2R)-8-oxo-2-(2-oxopentadecyl)icosanoate
PubChem CID160643442
Molecular FormulaC37H70O4
Molecular Weight578.96 g/mol
Exact Mass578.53
IUPAC Nameethyl (2R)-8-oxo-2-(2-oxopentadecyl)icosanoate
SMILESCCCCCCCCCCCCCC(=O)C[C@@H](CCCCCC(=O)CCCCCCCCCCCC)C(=O)OCC
InChIInChI=1S/C37H70O4/c1-4-7-9-11-13-15-17-19-21-23-27-32-36(39)33-34(37(40)41-6-3)29-25-24-28-31-35(38)30-26-22-20-18-16-14-12-10-8-5-2/h34H,4-33H2,1-3H3/t34-/m1/s1
InChIKeyJQMHSGDEPBYZEQ-UUWRZZSWSA-N
XLogP11.66
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.96
LogP ≤ 511.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 58421162
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methyl 4-oxo-2-propyltridecanoate
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ethyl 2-ethyldocosanoate
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ethyl (2S)-2-(tert-butylamino)-8-oxotetradecanoate
CID 158137325
(4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohenicosanoic acid
CID 158555441
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CID 57193425
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CID 140659228
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CID 18322309

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-8-oxo-2-(2-oxopentadecyl)icosanoate?
The IUPAC name of ethyl (2R)-8-oxo-2-(2-oxopentadecyl)icosanoate (CID 160643442) is ethyl (2R)-8-oxo-2-(2-oxopentadecyl)icosanoate.
What is the SMILES notation for ethyl (2R)-8-oxo-2-(2-oxopentadecyl)icosanoate?
The canonical SMILES for ethyl (2R)-8-oxo-2-(2-oxopentadecyl)icosanoate is CCCCCCCCCCCCCC(=O)C[C@@H](CCCCCC(=O)CCCCCCCCCCCC)C(=O)OCC.
What is the InChIKey of ethyl (2R)-8-oxo-2-(2-oxopentadecyl)icosanoate?
The InChIKey is JQMHSGDEPBYZEQ-UUWRZZSWSA-N. The full InChI is InChI=1S/C37H70O4/c1-4-7-9-11-13-15-17-19-21-23-27-32-36(39)33-34(37(40)41-6-3)29-25-24-28-31-35(38)30-26-22-20-18-16-14-12-10-8-5-2/h34H,4-33H2,1-3H3/t34-/m1/s1.
What are the key properties of ethyl (2R)-8-oxo-2-(2-oxopentadecyl)icosanoate?
ethyl (2R)-8-oxo-2-(2-oxopentadecyl)icosanoate has a molecular weight of 578.96 g/mol, XLogP of 11.66, 33 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-8-oxo-2-(2-oxopentadecyl)icosanoate is sourced from PubChem (CID 160643442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).