5-O-benzyl 1-O-methyl (2S)-2-(2-oxotridecyl)pentanedioate

C26H40O5 — CID 161194537

IUPAC5-O-benzyl 1-O-methyl (2S)-2-(2-oxotridecyl)pentanedioate
SMILESCCCCCCCCCCCC(=O)C[C@H](CCC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C26H40O5/c1-3-4-5-6-7-8-9-10-14-17-24(27)20-23(26(29)30-2)18-19-25(28)31-21-22-15-12-11-13-16-22/h11-13,15-16,23H,3-10,14,17-21H2,1-2H3/t23-/m0/s1
InChIKeyUUEBRJMNYRYOMT-QHCPKHFHSA-N
MW432.60 g/mol
LogP6.18
Rot. Bonds18

About 5-O-benzyl 1-O-methyl (2S)-2-(2-oxotridecyl)pentanedioate

5-O-benzyl 1-O-methyl (2S)-2-(2-oxotridecyl)pentanedioate (PubChem CID 161194537) has the molecular formula C26H40O5 and a molecular weight of 432.60 g/mol. Its IUPAC name is 5-O-benzyl 1-O-methyl (2S)-2-(2-oxotridecyl)pentanedioate.

Molecular Properties

Compound Name5-O-benzyl 1-O-methyl (2S)-2-(2-oxotridecyl)pentanedioate
PubChem CID161194537
Molecular FormulaC26H40O5
Molecular Weight432.60 g/mol
Exact Mass432.29
IUPAC Name5-O-benzyl 1-O-methyl (2S)-2-(2-oxotridecyl)pentanedioate
SMILESCCCCCCCCCCCC(=O)C[C@H](CCC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C26H40O5/c1-3-4-5-6-7-8-9-10-14-17-24(27)20-23(26(29)30-2)18-19-25(28)31-21-22-15-12-11-13-16-22/h11-13,15-16,23H,3-10,14,17-21H2,1-2H3/t23-/m0/s1
InChIKeyUUEBRJMNYRYOMT-QHCPKHFHSA-N
XLogP6.18
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.60
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 522569
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1-O-benzyl 4-O-tert-butyl 2-O-methyl (2R)-butane-1,2,4-tricarboxylate
CID 157475891
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
benzyl 4-propan-2-yloctadecanoate
CID 174779566
benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
5-O-benzyl 1-O-octyl (2S)-2-hydroxypentanedioate
CID 118311235
(19R)-19-(phenylmethoxymethyl)octatriacontane-18,21-dione
CID 54519754
4-O-benzyl 1-O-octyl butanedioate
CID 528266
1-O-benzyl 11-O-butyl 2-octylundecanedioate
CID 90379164
benzyl 6-hydroxydecanoate
CID 154601453

Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 1-O-methyl (2S)-2-(2-oxotridecyl)pentanedioate?
The IUPAC name of 5-O-benzyl 1-O-methyl (2S)-2-(2-oxotridecyl)pentanedioate (CID 161194537) is 5-O-benzyl 1-O-methyl (2S)-2-(2-oxotridecyl)pentanedioate.
What is the SMILES notation for 5-O-benzyl 1-O-methyl (2S)-2-(2-oxotridecyl)pentanedioate?
The canonical SMILES for 5-O-benzyl 1-O-methyl (2S)-2-(2-oxotridecyl)pentanedioate is CCCCCCCCCCCC(=O)C[C@H](CCC(=O)OCc1ccccc1)C(=O)OC.
What is the InChIKey of 5-O-benzyl 1-O-methyl (2S)-2-(2-oxotridecyl)pentanedioate?
The InChIKey is UUEBRJMNYRYOMT-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H40O5/c1-3-4-5-6-7-8-9-10-14-17-24(27)20-23(26(29)30-2)18-19-25(28)31-21-22-15-12-11-13-16-22/h11-13,15-16,23H,3-10,14,17-21H2,1-2H3/t23-/m0/s1.
What are the key properties of 5-O-benzyl 1-O-methyl (2S)-2-(2-oxotridecyl)pentanedioate?
5-O-benzyl 1-O-methyl (2S)-2-(2-oxotridecyl)pentanedioate has a molecular weight of 432.60 g/mol, XLogP of 6.18, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 1-O-methyl (2S)-2-(2-oxotridecyl)pentanedioate is sourced from PubChem (CID 161194537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).