1-O-ethyl 8-O-methyl (3R)-3-hydroxyoctanedioate

C11H20O5 — CID 54453835

IUPAC1-O-ethyl 8-O-methyl (3R)-3-hydroxyoctanedioate
SMILESCCOC(=O)C[C@H](O)CCCCC(=O)OC
InChIInChI=1S/C11H20O5/c1-3-16-11(14)8-9(12)6-4-5-7-10(13)15-2/h9,12H,3-8H2,1-2H3/t9-/m1/s1
InChIKeyWWUMHEQMWRFSHC-SECBINFHSA-N
MW232.28 g/mol
LogP1.03
Rot. Bonds8

About 1-O-ethyl 8-O-methyl (3R)-3-hydroxyoctanedioate

1-O-ethyl 8-O-methyl (3R)-3-hydroxyoctanedioate (PubChem CID 54453835) has the molecular formula C11H20O5 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1-O-ethyl 8-O-methyl (3R)-3-hydroxyoctanedioate.

Molecular Properties

Compound Name1-O-ethyl 8-O-methyl (3R)-3-hydroxyoctanedioate
PubChem CID54453835
Molecular FormulaC11H20O5
Molecular Weight232.28 g/mol
Exact Mass232.13
IUPAC Name1-O-ethyl 8-O-methyl (3R)-3-hydroxyoctanedioate
SMILESCCOC(=O)C[C@H](O)CCCCC(=O)OC
InChIInChI=1S/C11H20O5/c1-3-16-11(14)8-9(12)6-4-5-7-10(13)15-2/h9,12H,3-8H2,1-2H3/t9-/m1/s1
InChIKeyWWUMHEQMWRFSHC-SECBINFHSA-N
XLogP1.03
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.03
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

ethyl (3R)-3,7-dihydroxyheptanoate
CID 11252487
methyl 10-hydroxy-12-oxooctadecanoate
CID 101174504
methyl 8-hydroxyhexadecanoate
CID 11323641
methyl 9-hydroxyoctadecanoate
CID 593159
methyl (9R)-9-hydroxydocosanoate
CID 134814034
methyl (11S)-11-hydroxyhexadecanoate
CID 10493478
(18-ethoxy-18-oxooctadecan-7-yl) 12-hydroxyoctadecanoate;methyl 12-hydroxyoctadecanoate
CID 158377964
methyl (12S,15S)-12,15-dihydroxydocosanoate
CID 10475282
ethyl hexanoate;icosan-9-ol
CID 170307384
ethyl 9-hydroxyhexadecanoate
CID 129223650
methyl (6R)-6,8-dihydroxyoctanoate
CID 10442514
ethyl (6S)-8-chloro-6-hydroxyoctanoate
CID 38989003

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 8-O-methyl (3R)-3-hydroxyoctanedioate?
The IUPAC name of 1-O-ethyl 8-O-methyl (3R)-3-hydroxyoctanedioate (CID 54453835) is 1-O-ethyl 8-O-methyl (3R)-3-hydroxyoctanedioate.
What is the SMILES notation for 1-O-ethyl 8-O-methyl (3R)-3-hydroxyoctanedioate?
The canonical SMILES for 1-O-ethyl 8-O-methyl (3R)-3-hydroxyoctanedioate is CCOC(=O)C[C@H](O)CCCCC(=O)OC.
What is the InChIKey of 1-O-ethyl 8-O-methyl (3R)-3-hydroxyoctanedioate?
The InChIKey is WWUMHEQMWRFSHC-SECBINFHSA-N. The full InChI is InChI=1S/C11H20O5/c1-3-16-11(14)8-9(12)6-4-5-7-10(13)15-2/h9,12H,3-8H2,1-2H3/t9-/m1/s1.
What are the key properties of 1-O-ethyl 8-O-methyl (3R)-3-hydroxyoctanedioate?
1-O-ethyl 8-O-methyl (3R)-3-hydroxyoctanedioate has a molecular weight of 232.28 g/mol, XLogP of 1.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 8-O-methyl (3R)-3-hydroxyoctanedioate is sourced from PubChem (CID 54453835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).