bis(4,4-dihydroxybutyl) oxalate

C10H18O8 — CID 141373541

IUPACbis(4,4-dihydroxybutyl) oxalate
SMILESO=C(OCCCC(O)O)C(=O)OCCCC(O)O
InChIInChI=1S/C10H18O8/c11-7(12)3-1-5-17-9(15)10(16)18-6-2-4-8(13)14/h7-8,11-14H,1-6H2
InChIKeyVOISNEWEXBRFDB-UHFFFAOYSA-N
MW266.25 g/mol
LogP-1.75
Rot. Bonds8

About bis(4,4-dihydroxybutyl) oxalate

bis(4,4-dihydroxybutyl) oxalate (PubChem CID 141373541) has the molecular formula C10H18O8 and a molecular weight of 266.25 g/mol. Its IUPAC name is bis(4,4-dihydroxybutyl) oxalate.

Molecular Properties

Compound Namebis(4,4-dihydroxybutyl) oxalate
PubChem CID141373541
Molecular FormulaC10H18O8
Molecular Weight266.25 g/mol
Exact Mass266.10
IUPAC Namebis(4,4-dihydroxybutyl) oxalate
SMILESO=C(OCCCC(O)O)C(=O)OCCCC(O)O
InChIInChI=1S/C10H18O8/c11-7(12)3-1-5-17-9(15)10(16)18-6-2-4-8(13)14/h7-8,11-14H,1-6H2
InChIKeyVOISNEWEXBRFDB-UHFFFAOYSA-N
XLogP-1.75
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 5-1.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

bis(4,4-dihydroxybutyl) (E)-but-2-enedioate
CID 88609107
bis(4-methylpentyl) oxalate
CID 6420411
butyl 8,8-dihydroxy-2-methylideneoctanoate
CID 88685584
bis(14-methylpentadecyl) oxalate
CID 88541014
2-O-(2,2-dimethylpropyl) 1-O-(4-methylpentyl) oxalate
CID 6420396
(5-hydroxy-4-methylhexyl) 2-methylprop-2-enoate
CID 173435405
3,3-dihydroxypropyl hydrogen carbonate
CID 123387402
4-propan-2-yloxybutane-1,1-diol
CID 87074397
ditridecyl oxalate
CID 18377796
4-methylpentyl (Z)-2-hydroxybut-2-enoate
CID 174543688
(6-hydroxy-4-methylheptyl) 2-methylprop-2-enoate
CID 175163643
octane-1,1,8,8-tetrol
CID 88519685

Frequently Asked Questions

What is the IUPAC name of bis(4,4-dihydroxybutyl) oxalate?
The IUPAC name of bis(4,4-dihydroxybutyl) oxalate (CID 141373541) is bis(4,4-dihydroxybutyl) oxalate.
What is the SMILES notation for bis(4,4-dihydroxybutyl) oxalate?
The canonical SMILES for bis(4,4-dihydroxybutyl) oxalate is O=C(OCCCC(O)O)C(=O)OCCCC(O)O.
What is the InChIKey of bis(4,4-dihydroxybutyl) oxalate?
The InChIKey is VOISNEWEXBRFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O8/c11-7(12)3-1-5-17-9(15)10(16)18-6-2-4-8(13)14/h7-8,11-14H,1-6H2.
What are the key properties of bis(4,4-dihydroxybutyl) oxalate?
bis(4,4-dihydroxybutyl) oxalate has a molecular weight of 266.25 g/mol, XLogP of -1.75, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4,4-dihydroxybutyl) oxalate is sourced from PubChem (CID 141373541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).