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62563-15-9 molecular structure
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1,4-dibutyl (2S,3S)-2,3-dihydroxybutanedioate

ChemBase ID: 293814
Molecular Formular: C12H22O6
Molecular Mass: 262.29948
Monoisotopic Mass: 262.14163842
SMILES and InChIs

SMILES:
O=C(OCCCC)[C@@H](O)[C@H](O)C(=O)OCCCC
Canonical SMILES:
CCCCOC(=O)[C@H]([C@@H](C(=O)OCCCC)O)O
InChI:
InChI=1S/C12H22O6/c1-3-5-7-17-11(15)9(13)10(14)12(16)18-8-6-4-2/h9-10,13-14H,3-8H2,1-2H3/t9-,10-/m0/s1
InChIKey:
PCYQQSKDZQTOQG-UWVGGRQHSA-N

Cite this record

CBID:293814 http://www.chembase.cn/molecule-293814.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-dibutyl (2S,3S)-2,3-dihydroxybutanedioate
IUPAC Traditional name
1,4-dibutyl (2S,3S)-2,3-dihydroxybutanedioate
Synonyms
(2S,3S)-Dibutyl 2,3-dihydroxysuccinate
CAS Number
62563-15-9
MDL Number
MFCD00068377
PubChem SID
180679345
PubChem CID
6992610

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD42868 Please log in.
Data Source Data ID
PubChem 6992610 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.1869955  H Acceptors
H Donor LogD (pH = 5.5) 1.1107854 
LogD (pH = 7.4) 1.1107154  Log P 1.1107862 
Molar Refractivity 63.4988 cm3 Polarizability 25.718498 Å3
Polar Surface Area 93.06 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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