dibutyl (2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate

C14H26O8 — CID 59866795

IUPACdibutyl (2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate
SMILESCCCCOC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)OCCCC
InChIInChI=1S/C14H26O8/c1-3-5-7-21-13(19)11(17)9(15)10(16)12(18)14(20)22-8-6-4-2/h9-12,15-18H,3-8H2,1-2H3/t9-,10+,11+,12-
InChIKeyLWCSLVQDDOZYNX-IWDIQUIJSA-N
MW322.35 g/mol
LogP-0.88
Rot. Bonds11

About dibutyl (2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate

dibutyl (2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate (PubChem CID 59866795) has the molecular formula C14H26O8 and a molecular weight of 322.35 g/mol. Its IUPAC name is dibutyl (2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate.

Molecular Properties

Compound Namedibutyl (2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate
PubChem CID59866795
Molecular FormulaC14H26O8
Molecular Weight322.35 g/mol
Exact Mass322.16
IUPAC Namedibutyl (2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate
SMILESCCCCOC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)OCCCC
InChIInChI=1S/C14H26O8/c1-3-5-7-21-13(19)11(17)9(15)10(16)12(18)14(20)22-8-6-4-2/h9-12,15-18H,3-8H2,1-2H3/t9-,10+,11+,12-
InChIKeyLWCSLVQDDOZYNX-IWDIQUIJSA-N
XLogP-0.88
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 5-0.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 (2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate?
The IUPAC name of dibutyl (2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate (CID 59866795) is dibutyl (2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate.
What is the SMILES notation for dibutyl (2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate?
The canonical SMILES for dibutyl (2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate is CCCCOC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)OCCCC.
What is the InChIKey of dibutyl (2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate?
The InChIKey is LWCSLVQDDOZYNX-IWDIQUIJSA-N. The full InChI is InChI=1S/C14H26O8/c1-3-5-7-21-13(19)11(17)9(15)10(16)12(18)14(20)22-8-6-4-2/h9-12,15-18H,3-8H2,1-2H3/t9-,10+,11+,12-.
What are the key properties of dibutyl (2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate?
dibutyl (2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate has a molecular weight of 322.35 g/mol, XLogP of -0.88, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl (2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate is sourced from PubChem (CID 59866795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).