(3S,6R)-oct-4-yne-3,6-diol

C8H14O2 — CID 44631574

IUPAC(3S,6R)-oct-4-yne-3,6-diol
SMILESCC[C@H](O)C#C[C@H](O)CC
InChIInChI=1S/C8H14O2/c1-3-7(9)5-6-8(10)4-2/h7-10H,3-4H2,1-2H3/t7-,8+
InChIKeyYGMADCGBQRYLND-OCAPTIKFSA-N
MW142.20 g/mol
LogP0.53
Rot. Bonds2

About (3S,6R)-oct-4-yne-3,6-diol

(3S,6R)-oct-4-yne-3,6-diol (PubChem CID 44631574) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is (3S,6R)-oct-4-yne-3,6-diol.

Molecular Properties

Compound Name(3S,6R)-oct-4-yne-3,6-diol
PubChem CID44631574
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name(3S,6R)-oct-4-yne-3,6-diol
SMILESCC[C@H](O)C#C[C@H](O)CC
InChIInChI=1S/C8H14O2/c1-3-7(9)5-6-8(10)4-2/h7-10H,3-4H2,1-2H3/t7-,8+
InChIKeyYGMADCGBQRYLND-OCAPTIKFSA-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 (3S,6R)-oct-4-yne-3,6-diol?
The IUPAC name of (3S,6R)-oct-4-yne-3,6-diol (CID 44631574) is (3S,6R)-oct-4-yne-3,6-diol.
What is the SMILES notation for (3S,6R)-oct-4-yne-3,6-diol?
The canonical SMILES for (3S,6R)-oct-4-yne-3,6-diol is CC[C@H](O)C#C[C@H](O)CC.
What is the InChIKey of (3S,6R)-oct-4-yne-3,6-diol?
The InChIKey is YGMADCGBQRYLND-OCAPTIKFSA-N. The full InChI is InChI=1S/C8H14O2/c1-3-7(9)5-6-8(10)4-2/h7-10H,3-4H2,1-2H3/t7-,8+.
What are the key properties of (3S,6R)-oct-4-yne-3,6-diol?
(3S,6R)-oct-4-yne-3,6-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 (3S,6R)-oct-4-yne-3,6-diol is sourced from PubChem (CID 44631574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).