2,3-dihydroxybutanedioic acid;methyl butanoate

C9H16O8 — CID 174661800

IUPAC2,3-dihydroxybutanedioic acid;methyl butanoate
SMILESCCCC(=O)OC.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C5H10O2.C4H6O6/c1-3-4-5(6)7-2;5-1(3(7)8)2(6)4(9)10/h3-4H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeySYUHRSYDCUIWFL-UHFFFAOYSA-N
MW252.22 g/mol
LogP-1.16
Rot. Bonds5

About 2,3-dihydroxybutanedioic acid;methyl butanoate

2,3-dihydroxybutanedioic acid;methyl butanoate (PubChem CID 174661800) has the molecular formula C9H16O8 and a molecular weight of 252.22 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;methyl butanoate.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;methyl butanoate
PubChem CID174661800
Molecular FormulaC9H16O8
Molecular Weight252.22 g/mol
Exact Mass252.08
IUPAC Name2,3-dihydroxybutanedioic acid;methyl butanoate
SMILESCCCC(=O)OC.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C5H10O2.C4H6O6/c1-3-4-5(6)7-2;5-1(3(7)8)2(6)4(9)10/h3-4H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeySYUHRSYDCUIWFL-UHFFFAOYSA-N
XLogP-1.16
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 5-1.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

methyl butanoate;2-methylbutanoic acid
CID 87240757
chromium;methyl butanoate
CID 174781983
methyl butanoate;tetrahydrochloride
CID 173289582
CID 171374935
CID 171374935
butan-2-ol;methyl butanoate;hydrochloride
CID 157406696
2-(diethylamino)ethyl butanoate;2,3-dihydroxybutanedioic acid
CID 175053259
5-methoxy-2-methyl-5-oxopentanoic acid
CID 13192897
2,3-dihydroxybutanedioic acid;N-propylpropan-1-amine
CID 139301473
methyl 4-hydroxyoctadecanoate
CID 559005
methyl 4,5-dibutylnonanoate
CID 166001971
dimethyl 4-methylheptanedioate
CID 521222
(2S)-5-methoxy-2-(methylamino)-5-oxopentanoic acid;hydrochloride
CID 122173679

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;methyl butanoate?
The IUPAC name of 2,3-dihydroxybutanedioic acid;methyl butanoate (CID 174661800) is 2,3-dihydroxybutanedioic acid;methyl butanoate.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;methyl butanoate?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;methyl butanoate is CCCC(=O)OC.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;methyl butanoate?
The InChIKey is SYUHRSYDCUIWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2.C4H6O6/c1-3-4-5(6)7-2;5-1(3(7)8)2(6)4(9)10/h3-4H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2,3-dihydroxybutanedioic acid;methyl butanoate?
2,3-dihydroxybutanedioic acid;methyl butanoate has a molecular weight of 252.22 g/mol, XLogP of -1.16, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;methyl butanoate is sourced from PubChem (CID 174661800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).