4-ethylhex-2-yne-1,4-diol

C8H14O2 — CID 21188873

IUPAC4-ethylhex-2-yne-1,4-diol
SMILESCCC(O)(C#CCO)CC
InChIInChI=1S/C8H14O2/c1-3-8(10,4-2)6-5-7-9/h9-10H,3-4,7H2,1-2H3
InChIKeyOXSALEISXNHGAE-UHFFFAOYSA-N
MW142.20 g/mol
LogP0.53
Rot. Bonds2

About 4-ethylhex-2-yne-1,4-diol

4-ethylhex-2-yne-1,4-diol (PubChem CID 21188873) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 4-ethylhex-2-yne-1,4-diol.

Molecular Properties

Compound Name4-ethylhex-2-yne-1,4-diol
PubChem CID21188873
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name4-ethylhex-2-yne-1,4-diol
SMILESCCC(O)(C#CCO)CC
InChIInChI=1S/C8H14O2/c1-3-8(10,4-2)6-5-7-9/h9-10H,3-4,7H2,1-2H3
InChIKeyOXSALEISXNHGAE-UHFFFAOYSA-N
XLogP0.53
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethylhex-2-yne-1,4-diol?
The IUPAC name of 4-ethylhex-2-yne-1,4-diol (CID 21188873) is 4-ethylhex-2-yne-1,4-diol.
What is the SMILES notation for 4-ethylhex-2-yne-1,4-diol?
The canonical SMILES for 4-ethylhex-2-yne-1,4-diol is CCC(O)(C#CCO)CC.
What is the InChIKey of 4-ethylhex-2-yne-1,4-diol?
The InChIKey is OXSALEISXNHGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-3-8(10,4-2)6-5-7-9/h9-10H,3-4,7H2,1-2H3.
What are the key properties of 4-ethylhex-2-yne-1,4-diol?
4-ethylhex-2-yne-1,4-diol has a molecular weight of 142.20 g/mol, XLogP of 0.53, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylhex-2-yne-1,4-diol is sourced from PubChem (CID 21188873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).