dibutyl (2R,3R)-2,3-dihydroxybutanedioate

C12H22O6 — CID 6910

IUPACdibutyl (2R,3R)-2,3-dihydroxybutanedioate
SMILESCCCCOC(=O)[C@H](O)[C@@H](O)C(=O)OCCCC
InChIInChI=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-/m1/s1
InChIKeyPCYQQSKDZQTOQG-NXEZZACHSA-N
MW262.30 g/mol
LogP0.39
Rot. Bonds9

About dibutyl (2R,3R)-2,3-dihydroxybutanedioate

dibutyl (2R,3R)-2,3-dihydroxybutanedioate (PubChem CID 6910) has the molecular formula C12H22O6 and a molecular weight of 262.30 g/mol. Its IUPAC name is dibutyl (2R,3R)-2,3-dihydroxybutanedioate.

Molecular Properties

Compound Namedibutyl (2R,3R)-2,3-dihydroxybutanedioate
PubChem CID6910
Molecular FormulaC12H22O6
Molecular Weight262.30 g/mol
Exact Mass262.14
IUPAC Namedibutyl (2R,3R)-2,3-dihydroxybutanedioate
SMILESCCCCOC(=O)[C@H](O)[C@@H](O)C(=O)OCCCC
InChIInChI=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-/m1/s1
InChIKeyPCYQQSKDZQTOQG-NXEZZACHSA-N
XLogP0.39
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dibutyl (2R,3R)-2,3-dihydroxybutanedioate?
The IUPAC name of dibutyl (2R,3R)-2,3-dihydroxybutanedioate (CID 6910) is dibutyl (2R,3R)-2,3-dihydroxybutanedioate.
What is the SMILES notation for dibutyl (2R,3R)-2,3-dihydroxybutanedioate?
The canonical SMILES for dibutyl (2R,3R)-2,3-dihydroxybutanedioate is CCCCOC(=O)[C@H](O)[C@@H](O)C(=O)OCCCC.
What is the InChIKey of dibutyl (2R,3R)-2,3-dihydroxybutanedioate?
The InChIKey is PCYQQSKDZQTOQG-NXEZZACHSA-N. The full InChI is 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-/m1/s1.
What are the key properties of dibutyl (2R,3R)-2,3-dihydroxybutanedioate?
dibutyl (2R,3R)-2,3-dihydroxybutanedioate has a molecular weight of 262.30 g/mol, XLogP of 0.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl (2R,3R)-2,3-dihydroxybutanedioate is sourced from PubChem (CID 6910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).