2-methylocta-3,5-diyne-2,7-diol

C9H12O2 — CID 12601007

IUPAC2-methylocta-3,5-diyne-2,7-diol
SMILESCC(O)C#CC#CC(C)(C)O
InChIInChI=1S/C9H12O2/c1-8(10)6-4-5-7-9(2,3)11/h8,10-11H,1-3H3
InChIKeyQBEPGEFCSVHQAP-UHFFFAOYSA-N
MW152.19 g/mol
LogP0.14
Rot. Bonds

About 2-methylocta-3,5-diyne-2,7-diol

2-methylocta-3,5-diyne-2,7-diol (PubChem CID 12601007) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 2-methylocta-3,5-diyne-2,7-diol.

Molecular Properties

Compound Name2-methylocta-3,5-diyne-2,7-diol
PubChem CID12601007
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name2-methylocta-3,5-diyne-2,7-diol
SMILESCC(O)C#CC#CC(C)(C)O
InChIInChI=1S/C9H12O2/c1-8(10)6-4-5-7-9(2,3)11/h8,10-11H,1-3H3
InChIKeyQBEPGEFCSVHQAP-UHFFFAOYSA-N
XLogP0.14
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
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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Frequently Asked Questions

What is the IUPAC name of 2-methylocta-3,5-diyne-2,7-diol?
The IUPAC name of 2-methylocta-3,5-diyne-2,7-diol (CID 12601007) is 2-methylocta-3,5-diyne-2,7-diol.
What is the SMILES notation for 2-methylocta-3,5-diyne-2,7-diol?
The canonical SMILES for 2-methylocta-3,5-diyne-2,7-diol is CC(O)C#CC#CC(C)(C)O.
What is the InChIKey of 2-methylocta-3,5-diyne-2,7-diol?
The InChIKey is QBEPGEFCSVHQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-8(10)6-4-5-7-9(2,3)11/h8,10-11H,1-3H3.
What are the key properties of 2-methylocta-3,5-diyne-2,7-diol?
2-methylocta-3,5-diyne-2,7-diol has a molecular weight of 152.19 g/mol, XLogP of 0.14, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylocta-3,5-diyne-2,7-diol is sourced from PubChem (CID 12601007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).