5-O-benzyl 1-O-octyl (2S)-2-hydroxypentanedioate

C20H30O5 — CID 118311235

IUPAC5-O-benzyl 1-O-octyl (2S)-2-hydroxypentanedioate
SMILESCCCCCCCCOC(=O)[C@@H](O)CCC(=O)OCc1ccccc1
InChIInChI=1S/C20H30O5/c1-2-3-4-5-6-10-15-24-20(23)18(21)13-14-19(22)25-16-17-11-8-7-9-12-17/h7-9,11-12,18,21H,2-6,10,13-16H2,1H3/t18-/m0/s1
InChIKeyCVTFXWUNFYUIJT-SFHVURJKSA-N
MW350.46 g/mol
LogP3.77
Rot. Bonds13

About 5-O-benzyl 1-O-octyl (2S)-2-hydroxypentanedioate

5-O-benzyl 1-O-octyl (2S)-2-hydroxypentanedioate (PubChem CID 118311235) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is 5-O-benzyl 1-O-octyl (2S)-2-hydroxypentanedioate.

Molecular Properties

Compound Name5-O-benzyl 1-O-octyl (2S)-2-hydroxypentanedioate
PubChem CID118311235
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name5-O-benzyl 1-O-octyl (2S)-2-hydroxypentanedioate
SMILESCCCCCCCCOC(=O)[C@@H](O)CCC(=O)OCc1ccccc1
InChIInChI=1S/C20H30O5/c1-2-3-4-5-6-10-15-24-20(23)18(21)13-14-19(22)25-16-17-11-8-7-9-12-17/h7-9,11-12,18,21H,2-6,10,13-16H2,1H3/t18-/m0/s1
InChIKeyCVTFXWUNFYUIJT-SFHVURJKSA-N
XLogP3.77
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-O-benzyl 1-O-octyl butanedioate
CID 528266
benzyl 2-hydroxydecanoate
CID 139390218
benzyl heptadecanoate
CID 522569
benzyl 4-propan-2-yloctadecanoate
CID 174779566
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
benzyl 12-methoxyoctadecanoate
CID 174381311
benzyl propanoate;butyl propanoate
CID 19966788
1-O-benzyl 11-O-butyl 2-octylundecanedioate
CID 90379164
benzyl 6-hydroxydecanoate
CID 154601453
benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
benzyl 4-propanoyloxybutanoate
CID 163613543
10-O-benzyl 1-O-(8-methylnonyl) decanedioate
CID 174534617

Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 1-O-octyl (2S)-2-hydroxypentanedioate?
The IUPAC name of 5-O-benzyl 1-O-octyl (2S)-2-hydroxypentanedioate (CID 118311235) is 5-O-benzyl 1-O-octyl (2S)-2-hydroxypentanedioate.
What is the SMILES notation for 5-O-benzyl 1-O-octyl (2S)-2-hydroxypentanedioate?
The canonical SMILES for 5-O-benzyl 1-O-octyl (2S)-2-hydroxypentanedioate is CCCCCCCCOC(=O)[C@@H](O)CCC(=O)OCc1ccccc1.
What is the InChIKey of 5-O-benzyl 1-O-octyl (2S)-2-hydroxypentanedioate?
The InChIKey is CVTFXWUNFYUIJT-SFHVURJKSA-N. The full InChI is InChI=1S/C20H30O5/c1-2-3-4-5-6-10-15-24-20(23)18(21)13-14-19(22)25-16-17-11-8-7-9-12-17/h7-9,11-12,18,21H,2-6,10,13-16H2,1H3/t18-/m0/s1.
What are the key properties of 5-O-benzyl 1-O-octyl (2S)-2-hydroxypentanedioate?
5-O-benzyl 1-O-octyl (2S)-2-hydroxypentanedioate has a molecular weight of 350.46 g/mol, XLogP of 3.77, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 1-O-octyl (2S)-2-hydroxypentanedioate is sourced from PubChem (CID 118311235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).