3-ethynyl-5-methylhex-5-ene-2,3-diol

C9H14O2 — CID 130124894

IUPAC3-ethynyl-5-methylhex-5-ene-2,3-diol
SMILESC#CC(O)(CC(=C)C)C(C)O
InChIInChI=1S/C9H14O2/c1-5-9(11,8(4)10)6-7(2)3/h1,8,10-11H,2,6H2,3-4H3
InChIKeyYWYOMUJQHKYIPO-UHFFFAOYSA-N
MW154.21 g/mol
LogP0.70
Rot. Bonds3

About 3-ethynyl-5-methylhex-5-ene-2,3-diol

3-ethynyl-5-methylhex-5-ene-2,3-diol (PubChem CID 130124894) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 3-ethynyl-5-methylhex-5-ene-2,3-diol.

Molecular Properties

Compound Name3-ethynyl-5-methylhex-5-ene-2,3-diol
PubChem CID130124894
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name3-ethynyl-5-methylhex-5-ene-2,3-diol
SMILESC#CC(O)(CC(=C)C)C(C)O
InChIInChI=1S/C9H14O2/c1-5-9(11,8(4)10)6-7(2)3/h1,8,10-11H,2,6H2,3-4H3
InChIKeyYWYOMUJQHKYIPO-UHFFFAOYSA-N
XLogP0.70
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-5-methylhex-5-ene-2,3-diol?
The IUPAC name of 3-ethynyl-5-methylhex-5-ene-2,3-diol (CID 130124894) is 3-ethynyl-5-methylhex-5-ene-2,3-diol.
What is the SMILES notation for 3-ethynyl-5-methylhex-5-ene-2,3-diol?
The canonical SMILES for 3-ethynyl-5-methylhex-5-ene-2,3-diol is C#CC(O)(CC(=C)C)C(C)O.
What is the InChIKey of 3-ethynyl-5-methylhex-5-ene-2,3-diol?
The InChIKey is YWYOMUJQHKYIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-5-9(11,8(4)10)6-7(2)3/h1,8,10-11H,2,6H2,3-4H3.
What are the key properties of 3-ethynyl-5-methylhex-5-ene-2,3-diol?
3-ethynyl-5-methylhex-5-ene-2,3-diol has a molecular weight of 154.21 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-5-methylhex-5-ene-2,3-diol is sourced from PubChem (CID 130124894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).