1-methoxy-2,5-dimethylhex-3-yne-2,5-diol

C9H16O3 — CID 59445912

IUPAC1-methoxy-2,5-dimethylhex-3-yne-2,5-diol
SMILESCOCC(C)(O)C#CC(C)(C)O
InChIInChI=1S/C9H16O3/c1-8(2,10)5-6-9(3,11)7-12-4/h10-11H,7H2,1-4H3
InChIKeyHWFHSWQPGNWVEW-UHFFFAOYSA-N
MW172.22 g/mol
LogP0.16
Rot. Bonds2

About 1-methoxy-2,5-dimethylhex-3-yne-2,5-diol

1-methoxy-2,5-dimethylhex-3-yne-2,5-diol (PubChem CID 59445912) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 1-methoxy-2,5-dimethylhex-3-yne-2,5-diol.

Molecular Properties

Compound Name1-methoxy-2,5-dimethylhex-3-yne-2,5-diol
PubChem CID59445912
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name1-methoxy-2,5-dimethylhex-3-yne-2,5-diol
SMILESCOCC(C)(O)C#CC(C)(C)O
InChIInChI=1S/C9H16O3/c1-8(2,10)5-6-9(3,11)7-12-4/h10-11H,7H2,1-4H3
InChIKeyHWFHSWQPGNWVEW-UHFFFAOYSA-N
XLogP0.16
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-methoxy-2,5-dimethylhex-3-yne-2,5-diol?
The IUPAC name of 1-methoxy-2,5-dimethylhex-3-yne-2,5-diol (CID 59445912) is 1-methoxy-2,5-dimethylhex-3-yne-2,5-diol.
What is the SMILES notation for 1-methoxy-2,5-dimethylhex-3-yne-2,5-diol?
The canonical SMILES for 1-methoxy-2,5-dimethylhex-3-yne-2,5-diol is COCC(C)(O)C#CC(C)(C)O.
What is the InChIKey of 1-methoxy-2,5-dimethylhex-3-yne-2,5-diol?
The InChIKey is HWFHSWQPGNWVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-8(2,10)5-6-9(3,11)7-12-4/h10-11H,7H2,1-4H3.
What are the key properties of 1-methoxy-2,5-dimethylhex-3-yne-2,5-diol?
1-methoxy-2,5-dimethylhex-3-yne-2,5-diol has a molecular weight of 172.22 g/mol, XLogP of 0.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2,5-dimethylhex-3-yne-2,5-diol is sourced from PubChem (CID 59445912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).