2,3-dihydroxybutanedioic acid;2-ethylhexane-1,3-diol

C12H24O8 — CID 161019613

IUPAC2,3-dihydroxybutanedioic acid;2-ethylhexane-1,3-diol
SMILESCCCC(O)C(CC)CO.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C8H18O2.C4H6O6/c1-3-5-8(10)7(4-2)6-9;5-1(3(7)8)2(6)4(9)10/h7-10H,3-6H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyTYEPORJREJYGLX-UHFFFAOYSA-N
MW296.32 g/mol
LogP-0.96
Rot. Bonds8

About 2,3-dihydroxybutanedioic acid;2-ethylhexane-1,3-diol

2,3-dihydroxybutanedioic acid;2-ethylhexane-1,3-diol (PubChem CID 161019613) has the molecular formula C12H24O8 and a molecular weight of 296.32 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;2-ethylhexane-1,3-diol.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;2-ethylhexane-1,3-diol
PubChem CID161019613
Molecular FormulaC12H24O8
Molecular Weight296.32 g/mol
Exact Mass296.15
IUPAC Name2,3-dihydroxybutanedioic acid;2-ethylhexane-1,3-diol
SMILESCCCC(O)C(CC)CO.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C8H18O2.C4H6O6/c1-3-5-8(10)7(4-2)6-9;5-1(3(7)8)2(6)4(9)10/h7-10H,3-6H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyTYEPORJREJYGLX-UHFFFAOYSA-N
XLogP-0.96
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.32
LogP ≤ 5-0.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 174469450
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CID 66899565
2,4-diethylpentane-1,5-diol;2-ethylhexane-1,3-diol
CID 174808442
2,3-dimethylhexane-2,4-diol;2-ethylhexane-1,3-diol
CID 175336862
2-ethylhexane-1,3-diol;octane-1,3-diol
CID 160572905
2,4-dihydroxy-3-(hydroxymethyl)butanoic acid
CID 18767454
2-butylhexane-1,3-diol
CID 18522832
2-ethyl-5-sulfanylpentane-1,3-diol
CID 57078966
bis(2,3-dihydroxybutanedioic acid);heptane-1,2-diol
CID 162195278
butan-1-ol;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 162268367
3-(aminomethyl)heptan-4-ol
CID 54499673
(3S,4S)-3-hydroxy-4-(hydroxymethyl)hexan-2-one
CID 126670723

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;2-ethylhexane-1,3-diol?
The IUPAC name of 2,3-dihydroxybutanedioic acid;2-ethylhexane-1,3-diol (CID 161019613) is 2,3-dihydroxybutanedioic acid;2-ethylhexane-1,3-diol.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;2-ethylhexane-1,3-diol?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;2-ethylhexane-1,3-diol is CCCC(O)C(CC)CO.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;2-ethylhexane-1,3-diol?
The InChIKey is TYEPORJREJYGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2.C4H6O6/c1-3-5-8(10)7(4-2)6-9;5-1(3(7)8)2(6)4(9)10/h7-10H,3-6H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2,3-dihydroxybutanedioic acid;2-ethylhexane-1,3-diol?
2,3-dihydroxybutanedioic acid;2-ethylhexane-1,3-diol has a molecular weight of 296.32 g/mol, XLogP of -0.96, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;2-ethylhexane-1,3-diol is sourced from PubChem (CID 161019613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).