3-methylpenta-1,4-diyn-3-ol

C6H6O — CID 11829365

IUPAC3-methylpenta-1,4-diyn-3-ol
SMILESC#CC(C)(O)C#C
InChIInChI=1S/C6H6O/c1-4-6(3,7)5-2/h1-2,7H,3H3
InChIKeyWWFDNPCGGZFLER-UHFFFAOYSA-N
MW94.11 g/mol
LogP0.00
Rot. Bonds

About 3-methylpenta-1,4-diyn-3-ol

3-methylpenta-1,4-diyn-3-ol (PubChem CID 11829365) has the molecular formula C6H6O and a molecular weight of 94.11 g/mol. Its IUPAC name is 3-methylpenta-1,4-diyn-3-ol.

Molecular Properties

Compound Name3-methylpenta-1,4-diyn-3-ol
PubChem CID11829365
Molecular FormulaC6H6O
Molecular Weight94.11 g/mol
Exact Mass94.04
IUPAC Name3-methylpenta-1,4-diyn-3-ol
SMILESC#CC(C)(O)C#C
InChIInChI=1S/C6H6O/c1-4-6(3,7)5-2/h1-2,7H,3H3
InChIKeyWWFDNPCGGZFLER-UHFFFAOYSA-N
XLogP0.00
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50094.11
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-Methyl-1-pentyn-3-ol
CID 6494
2-Methyl-3-butyn-2-ol
CID 8258
2-Methylpent-4-yn-2-ol
CID 234735
2-Methyl-3-hexyn-2-ol
CID 4066093
3-Pentyn-2-ol, 3-methyl-
CID 136375
3-Heptyn-2-ol, 2-methyl-
CID 566135
(3S)-3-methylpent-1-yn-3-ol
CID 639841
3,5-Hexadiyn-2-ol, 2-methyl-
CID 11228772
4-Methylhepta-2,5-diyn-4-ol
CID 10877102
2-Methylhepta-3,5-diyn-2-ol
CID 14203990
CID 21136603
CID 21136603
4-Deuterio-2-methylbut-3-yn-2-ol
CID 23252342

Frequently Asked Questions

What is the IUPAC name of 3-methylpenta-1,4-diyn-3-ol?
The IUPAC name of 3-methylpenta-1,4-diyn-3-ol (CID 11829365) is 3-methylpenta-1,4-diyn-3-ol.
What is the SMILES notation for 3-methylpenta-1,4-diyn-3-ol?
The canonical SMILES for 3-methylpenta-1,4-diyn-3-ol is C#CC(C)(O)C#C.
What is the InChIKey of 3-methylpenta-1,4-diyn-3-ol?
The InChIKey is WWFDNPCGGZFLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O/c1-4-6(3,7)5-2/h1-2,7H,3H3.
What are the key properties of 3-methylpenta-1,4-diyn-3-ol?
3-methylpenta-1,4-diyn-3-ol has a molecular weight of 94.11 g/mol, XLogP of 0.00, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpenta-1,4-diyn-3-ol is sourced from PubChem (CID 11829365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).