dibutyl 2,3-dibutyl-2,3-dihydroxybutanedioate

C20H38O6 — CID 89262436

IUPACdibutyl 2,3-dibutyl-2,3-dihydroxybutanedioate
SMILESCCCCOC(=O)C(O)(CCCC)C(O)(CCCC)C(=O)OCCCC
InChIInChI=1S/C20H38O6/c1-5-9-13-19(23,17(21)25-15-11-7-3)20(24,14-10-6-2)18(22)26-16-12-8-4/h23-24H,5-16H2,1-4H3
InChIKeyJCGSKUYSNPNXKX-UHFFFAOYSA-N
MW374.52 g/mol
LogP3.52
Rot. Bonds15

About dibutyl 2,3-dibutyl-2,3-dihydroxybutanedioate

dibutyl 2,3-dibutyl-2,3-dihydroxybutanedioate (PubChem CID 89262436) has the molecular formula C20H38O6 and a molecular weight of 374.52 g/mol. Its IUPAC name is dibutyl 2,3-dibutyl-2,3-dihydroxybutanedioate.

Molecular Properties

Compound Namedibutyl 2,3-dibutyl-2,3-dihydroxybutanedioate
PubChem CID89262436
Molecular FormulaC20H38O6
Molecular Weight374.52 g/mol
Exact Mass374.27
IUPAC Namedibutyl 2,3-dibutyl-2,3-dihydroxybutanedioate
SMILESCCCCOC(=O)C(O)(CCCC)C(O)(CCCC)C(=O)OCCCC
InChIInChI=1S/C20H38O6/c1-5-9-13-19(23,17(21)25-15-11-7-3)20(24,14-10-6-2)18(22)26-16-12-8-4/h23-24H,5-16H2,1-4H3
InChIKeyJCGSKUYSNPNXKX-UHFFFAOYSA-N
XLogP3.52
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 53.52
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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Related Compounds

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CID 57179472
pentyl 2-hydroxy-2-methylhexanoate
CID 118322754
3-butoxycarbonyl-3-hydroxyheptanoic acid
CID 89400300
butyl 2-hydroperoxy-2-methylpropanoate
CID 71381107
butyl 3-amino-2-carbamoyl-2-hydroxy-3-oxopropanoate
CID 175015726
tributyl 2-hydroxypropane-1,2,3-tricarboxylate;hydrate
CID 141282319
butyl 2-butyl-2-(sulfanylmethyl)hexanoate
CID 175260978
butyl 2-butyl-2-propan-2-ylhexanoate
CID 175170157
butyl 2,2,2-tris(sulfanyl)acetate
CID 118063051
butyl 2-amino-3-hydroxy-2-methylpropanoate
CID 91407475
butyl 3-amino-2-hydroxy-2-methylpropanoate
CID 66172031
butyl 2-formyl-2-hydroxy-3-oxopropanoate
CID 141213420

Frequently Asked Questions

What is the IUPAC name of dibutyl 2,3-dibutyl-2,3-dihydroxybutanedioate?
The IUPAC name of dibutyl 2,3-dibutyl-2,3-dihydroxybutanedioate (CID 89262436) is dibutyl 2,3-dibutyl-2,3-dihydroxybutanedioate.
What is the SMILES notation for dibutyl 2,3-dibutyl-2,3-dihydroxybutanedioate?
The canonical SMILES for dibutyl 2,3-dibutyl-2,3-dihydroxybutanedioate is CCCCOC(=O)C(O)(CCCC)C(O)(CCCC)C(=O)OCCCC.
What is the InChIKey of dibutyl 2,3-dibutyl-2,3-dihydroxybutanedioate?
The InChIKey is JCGSKUYSNPNXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O6/c1-5-9-13-19(23,17(21)25-15-11-7-3)20(24,14-10-6-2)18(22)26-16-12-8-4/h23-24H,5-16H2,1-4H3.
What are the key properties of dibutyl 2,3-dibutyl-2,3-dihydroxybutanedioate?
dibutyl 2,3-dibutyl-2,3-dihydroxybutanedioate has a molecular weight of 374.52 g/mol, XLogP of 3.52, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2,3-dibutyl-2,3-dihydroxybutanedioate is sourced from PubChem (CID 89262436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).