1-(4-hydroxybut-2-ynoxy)but-2-yne-1,4-diol

C8H10O4 — CID 87522220

IUPAC1-(4-hydroxybut-2-ynoxy)but-2-yne-1,4-diol
SMILESOCC#CCOC(O)C#CCO
InChIInChI=1S/C8H10O4/c9-5-1-2-7-12-8(11)4-3-6-10/h8-11H,5-7H2
InChIKeyRDNKBXHTKJOHIC-UHFFFAOYSA-N
MW170.16 g/mol
LogP-1.69
Rot. Bonds2

About 1-(4-hydroxybut-2-ynoxy)but-2-yne-1,4-diol

1-(4-hydroxybut-2-ynoxy)but-2-yne-1,4-diol (PubChem CID 87522220) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 1-(4-hydroxybut-2-ynoxy)but-2-yne-1,4-diol.

Molecular Properties

Compound Name1-(4-hydroxybut-2-ynoxy)but-2-yne-1,4-diol
PubChem CID87522220
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name1-(4-hydroxybut-2-ynoxy)but-2-yne-1,4-diol
SMILESOCC#CCOC(O)C#CCO
InChIInChI=1S/C8H10O4/c9-5-1-2-7-12-8(11)4-3-6-10/h8-11H,5-7H2
InChIKeyRDNKBXHTKJOHIC-UHFFFAOYSA-N
XLogP-1.69
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 5-1.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxybut-2-ynoxy)but-2-yne-1,4-diol?
The IUPAC name of 1-(4-hydroxybut-2-ynoxy)but-2-yne-1,4-diol (CID 87522220) is 1-(4-hydroxybut-2-ynoxy)but-2-yne-1,4-diol.
What is the SMILES notation for 1-(4-hydroxybut-2-ynoxy)but-2-yne-1,4-diol?
The canonical SMILES for 1-(4-hydroxybut-2-ynoxy)but-2-yne-1,4-diol is OCC#CCOC(O)C#CCO.
What is the InChIKey of 1-(4-hydroxybut-2-ynoxy)but-2-yne-1,4-diol?
The InChIKey is RDNKBXHTKJOHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c9-5-1-2-7-12-8(11)4-3-6-10/h8-11H,5-7H2.
What are the key properties of 1-(4-hydroxybut-2-ynoxy)but-2-yne-1,4-diol?
1-(4-hydroxybut-2-ynoxy)but-2-yne-1,4-diol has a molecular weight of 170.16 g/mol, XLogP of -1.69, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxybut-2-ynoxy)but-2-yne-1,4-diol is sourced from PubChem (CID 87522220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).