2-(1,4-dihydroxybutyl)butanedioic acid

C8H14O6 — CID 57283880

IUPAC2-(1,4-dihydroxybutyl)butanedioic acid
SMILESO=C(O)CC(C(=O)O)C(O)CCCO
InChIInChI=1S/C8H14O6/c9-3-1-2-6(10)5(8(13)14)4-7(11)12/h5-6,9-10H,1-4H2,(H,11,12)(H,13,14)
InChIKeyXAVXMECIJLHHDT-UHFFFAOYSA-N
MW206.19 g/mol
LogP-0.70
Rot. Bonds7

About 2-(1,4-dihydroxybutyl)butanedioic acid

2-(1,4-dihydroxybutyl)butanedioic acid (PubChem CID 57283880) has the molecular formula C8H14O6 and a molecular weight of 206.19 g/mol. Its IUPAC name is 2-(1,4-dihydroxybutyl)butanedioic acid.

Molecular Properties

Compound Name2-(1,4-dihydroxybutyl)butanedioic acid
PubChem CID57283880
Molecular FormulaC8H14O6
Molecular Weight206.19 g/mol
Exact Mass206.08
IUPAC Name2-(1,4-dihydroxybutyl)butanedioic acid
SMILESO=C(O)CC(C(=O)O)C(O)CCCO
InChIInChI=1S/C8H14O6/c9-3-1-2-6(10)5(8(13)14)4-7(11)12/h5-6,9-10H,1-4H2,(H,11,12)(H,13,14)
InChIKeyXAVXMECIJLHHDT-UHFFFAOYSA-N
XLogP-0.70
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 5-0.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4,7-dihydroxy-3-(hydroxymethyl)heptanoic acid
CID 57220607
2-(1,4-dihydroxybutyl)octadecanoic acid
CID 175308967
5-(1,4-dihydroxybutyl)-4,7-dioxodecanedioic acid
CID 87560660
butane-1,2,3,4-tetracarboxylic acid;molecular hydrogen
CID 173003473
1-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 141140377
(1S)-1-aminopropane-1,2,3-tricarboxylic acid
CID 20605454
3-amino-12-hydroxydodecanoic acid
CID 146253643
hexane-1,2,3,6-tetracarboxylic acid
CID 57214817
butane-1,4-diol;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 159081323
3-(1,6-dihydroxyhexyl)dodecanedioic acid
CID 91441769
5,5-bis(sulfanyl)pentane-1,4-diol
CID 89422392
(9S,10S)-9,10,16-trihydroxyhexadecanoic acid
CID 7269318

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dihydroxybutyl)butanedioic acid?
The IUPAC name of 2-(1,4-dihydroxybutyl)butanedioic acid (CID 57283880) is 2-(1,4-dihydroxybutyl)butanedioic acid.
What is the SMILES notation for 2-(1,4-dihydroxybutyl)butanedioic acid?
The canonical SMILES for 2-(1,4-dihydroxybutyl)butanedioic acid is O=C(O)CC(C(=O)O)C(O)CCCO.
What is the InChIKey of 2-(1,4-dihydroxybutyl)butanedioic acid?
The InChIKey is XAVXMECIJLHHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O6/c9-3-1-2-6(10)5(8(13)14)4-7(11)12/h5-6,9-10H,1-4H2,(H,11,12)(H,13,14).
What are the key properties of 2-(1,4-dihydroxybutyl)butanedioic acid?
2-(1,4-dihydroxybutyl)butanedioic acid has a molecular weight of 206.19 g/mol, XLogP of -0.70, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dihydroxybutyl)butanedioic acid is sourced from PubChem (CID 57283880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).