(4R)-4-methylhex-2-yne-1,4-diol

C7H12O2 — CID 98399513

IUPAC(4R)-4-methylhex-2-yne-1,4-diol
SMILESCC[C@@](C)(O)C#CCO
InChIInChI=1S/C7H12O2/c1-3-7(2,9)5-4-6-8/h8-9H,3,6H2,1-2H3/t7-/m1/s1
InChIKeyWZUCYKPSXNHMLV-SSDOTTSWSA-N
MW128.17 g/mol
LogP0.14
Rot. Bonds1

About (4R)-4-methylhex-2-yne-1,4-diol

(4R)-4-methylhex-2-yne-1,4-diol (PubChem CID 98399513) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is (4R)-4-methylhex-2-yne-1,4-diol.

Molecular Properties

Compound Name(4R)-4-methylhex-2-yne-1,4-diol
PubChem CID98399513
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name(4R)-4-methylhex-2-yne-1,4-diol
SMILESCC[C@@](C)(O)C#CCO
InChIInChI=1S/C7H12O2/c1-3-7(2,9)5-4-6-8/h8-9H,3,6H2,1-2H3/t7-/m1/s1
InChIKeyWZUCYKPSXNHMLV-SSDOTTSWSA-N
XLogP0.14
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methylpent-3-yne-1,2,5-triol
CID 71361893
4-methylhept-2-yne-1,4-diol
CID 14416471
2,6-dimethyloct-4-yne-2,6-diol
CID 71333785
6-methyloct-4-yne-1,6-diol
CID 71443572
4,5-dimethylhept-2-yne-1,4,5-triol
CID 130125908
3-methylnon-4-yn-3-ol
CID 71352867
3,6,6-trimethylhept-4-yn-3-ol
CID 59856304
(3R)-3-methyl-1-trimethylsilylpent-1-yn-3-ol
CID 12630624
3-methyldodeca-4,6-diyn-3-ol
CID 134993954
4,4-dimethylpent-2-yn-1-ol;2,2-dimethylpropanenitrile
CID 158218552
carboxy hydrogen carbonate;4-ethylhex-2-yne-1,4-diol
CID 175355111
(E)-7-ethylsulfanyl-3-methylhept-6-en-4-yn-3-ol
CID 12577049

Frequently Asked Questions

What is the IUPAC name of (4R)-4-methylhex-2-yne-1,4-diol?
The IUPAC name of (4R)-4-methylhex-2-yne-1,4-diol (CID 98399513) is (4R)-4-methylhex-2-yne-1,4-diol.
What is the SMILES notation for (4R)-4-methylhex-2-yne-1,4-diol?
The canonical SMILES for (4R)-4-methylhex-2-yne-1,4-diol is CC[C@@](C)(O)C#CCO.
What is the InChIKey of (4R)-4-methylhex-2-yne-1,4-diol?
The InChIKey is WZUCYKPSXNHMLV-SSDOTTSWSA-N. The full InChI is InChI=1S/C7H12O2/c1-3-7(2,9)5-4-6-8/h8-9H,3,6H2,1-2H3/t7-/m1/s1.
What are the key properties of (4R)-4-methylhex-2-yne-1,4-diol?
(4R)-4-methylhex-2-yne-1,4-diol has a molecular weight of 128.17 g/mol, XLogP of 0.14, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-methylhex-2-yne-1,4-diol is sourced from PubChem (CID 98399513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).