butanedioic acid;2-(hydroxymethyl)pentanedioic acid

C10H16O9 — CID 87135805

IUPACbutanedioic acid;2-(hydroxymethyl)pentanedioic acid
SMILESO=C(O)CCC(=O)O.O=C(O)CCC(CO)C(=O)O
InChIInChI=1S/C6H10O5.C4H6O4/c7-3-4(6(10)11)1-2-5(8)9;5-3(6)1-2-4(7)8/h4,7H,1-3H2,(H,8,9)(H,10,11);1-2H2,(H,5,6)(H,7,8)
InChIKeyLBBYPMRHOZOCIG-UHFFFAOYSA-N
MW280.23 g/mol
LogP-0.52
Rot. Bonds8

About butanedioic acid;2-(hydroxymethyl)pentanedioic acid

butanedioic acid;2-(hydroxymethyl)pentanedioic acid (PubChem CID 87135805) has the molecular formula C10H16O9 and a molecular weight of 280.23 g/mol. Its IUPAC name is butanedioic acid;2-(hydroxymethyl)pentanedioic acid.

Molecular Properties

Compound Namebutanedioic acid;2-(hydroxymethyl)pentanedioic acid
PubChem CID87135805
Molecular FormulaC10H16O9
Molecular Weight280.23 g/mol
Exact Mass280.08
IUPAC Namebutanedioic acid;2-(hydroxymethyl)pentanedioic acid
SMILESO=C(O)CCC(=O)O.O=C(O)CCC(CO)C(=O)O
InChIInChI=1S/C6H10O5.C4H6O4/c7-3-4(6(10)11)1-2-5(8)9;5-3(6)1-2-4(7)8/h4,7H,1-3H2,(H,8,9)(H,10,11);1-2H2,(H,5,6)(H,7,8)
InChIKeyLBBYPMRHOZOCIG-UHFFFAOYSA-N
XLogP-0.52
TPSA169.43 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.23
LogP ≤ 5-0.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

octane-1,3,6,8-tetracarboxylic acid
CID 89155877
5-methylhexane-1,3,5-tricarboxylic acid
CID 167346371
(3R,5R,7R)-octane-1,3,5,7-tetracarboxylic acid
CID 91799587
hex-5-ene-1,3,5-tricarboxylic acid
CID 19981164
2-[3-(4,6-dicarboxyhexyldisulfanyl)propyl]pentanedioic acid
CID 11069608
19-hydroxy-2-(hydroxymethyl)nonadecanoic acid
CID 89413827
2-(acetylsulfanylmethyl)pentanedioic acid
CID 57201524
2-(3-hydroxypentyl)pentanedioic acid
CID 134211777
2-[[2-carboxyethyl(hydroxy)phosphanyl]methyl]pentanedioic acid
CID 123658144
2-heptylpentanedioic acid
CID 18353896
2-(3-hydroxypropyl)hexanedioic acid
CID 22731110
2-aminopentanedioic acid;bis(butanedioic acid)
CID 174955338

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;2-(hydroxymethyl)pentanedioic acid?
The IUPAC name of butanedioic acid;2-(hydroxymethyl)pentanedioic acid (CID 87135805) is butanedioic acid;2-(hydroxymethyl)pentanedioic acid.
What is the SMILES notation for butanedioic acid;2-(hydroxymethyl)pentanedioic acid?
The canonical SMILES for butanedioic acid;2-(hydroxymethyl)pentanedioic acid is O=C(O)CCC(=O)O.O=C(O)CCC(CO)C(=O)O.
What is the InChIKey of butanedioic acid;2-(hydroxymethyl)pentanedioic acid?
The InChIKey is LBBYPMRHOZOCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O5.C4H6O4/c7-3-4(6(10)11)1-2-5(8)9;5-3(6)1-2-4(7)8/h4,7H,1-3H2,(H,8,9)(H,10,11);1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;2-(hydroxymethyl)pentanedioic acid?
butanedioic acid;2-(hydroxymethyl)pentanedioic acid has a molecular weight of 280.23 g/mol, XLogP of -0.52, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;2-(hydroxymethyl)pentanedioic acid is sourced from PubChem (CID 87135805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).