2-methylhepta-3,5-diyn-2-ol

C8H10O — CID 14203990

IUPAC2-methylhepta-3,5-diyn-2-ol
SMILESCC#CC#CC(C)(C)O
InChIInChI=1S/C8H10O/c1-4-5-6-7-8(2,3)9/h9H,1-3H3
InChIKeyCEKYROSVVUOCDK-UHFFFAOYSA-N
MW122.17 g/mol
LogP0.78
Rot. Bonds

About 2-methylhepta-3,5-diyn-2-ol

2-methylhepta-3,5-diyn-2-ol (PubChem CID 14203990) has the molecular formula C8H10O and a molecular weight of 122.17 g/mol. Its IUPAC name is 2-methylhepta-3,5-diyn-2-ol.

Molecular Properties

Compound Name2-methylhepta-3,5-diyn-2-ol
PubChem CID14203990
Molecular FormulaC8H10O
Molecular Weight122.17 g/mol
Exact Mass122.07
IUPAC Name2-methylhepta-3,5-diyn-2-ol
SMILESCC#CC#CC(C)(C)O
InChIInChI=1S/C8H10O/c1-4-5-6-7-8(2,3)9/h9H,1-3H3
InChIKeyCEKYROSVVUOCDK-UHFFFAOYSA-N
XLogP0.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.17
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-methylhepta-3,5-diyn-2-ol?
The IUPAC name of 2-methylhepta-3,5-diyn-2-ol (CID 14203990) is 2-methylhepta-3,5-diyn-2-ol.
What is the SMILES notation for 2-methylhepta-3,5-diyn-2-ol?
The canonical SMILES for 2-methylhepta-3,5-diyn-2-ol is CC#CC#CC(C)(C)O.
What is the InChIKey of 2-methylhepta-3,5-diyn-2-ol?
The InChIKey is CEKYROSVVUOCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O/c1-4-5-6-7-8(2,3)9/h9H,1-3H3.
What are the key properties of 2-methylhepta-3,5-diyn-2-ol?
2-methylhepta-3,5-diyn-2-ol has a molecular weight of 122.17 g/mol, XLogP of 0.78, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhepta-3,5-diyn-2-ol is sourced from PubChem (CID 14203990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).