6-methyloct-4-yne-1,6-diol

C9H16O2 — CID 71443572

IUPAC6-methyloct-4-yne-1,6-diol
SMILESCCC(C)(O)C#CCCCO
InChIInChI=1S/C9H16O2/c1-3-9(2,11)7-5-4-6-8-10/h10-11H,3-4,6,8H2,1-2H3
InChIKeyLDQBNTNPXOJNDP-UHFFFAOYSA-N
MW156.22 g/mol
LogP0.92
Rot. Bonds3

About 6-methyloct-4-yne-1,6-diol

6-methyloct-4-yne-1,6-diol (PubChem CID 71443572) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 6-methyloct-4-yne-1,6-diol.

Molecular Properties

Compound Name6-methyloct-4-yne-1,6-diol
PubChem CID71443572
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name6-methyloct-4-yne-1,6-diol
SMILESCCC(C)(O)C#CCCCO
InChIInChI=1S/C9H16O2/c1-3-9(2,11)7-5-4-6-8-10/h10-11H,3-4,6,8H2,1-2H3
InChIKeyLDQBNTNPXOJNDP-UHFFFAOYSA-N
XLogP0.92
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methylnon-4-yn-3-ol
CID 71352867
(4R)-4-methylhex-2-yne-1,4-diol
CID 98399513
2-methyldec-3-yne-1,2-diol
CID 121216457
3-methyldodeca-4,6-diyn-3-ol
CID 134993954
2,6-dimethyloct-4-yne-2,6-diol
CID 71333785
6-methyltridec-7-yn-6-ol
CID 10353086
7,8-dimethyltetradeca-5,9-diyne-7,8-diol
CID 102249526
3,6,6-trimethylhept-4-yn-3-ol
CID 59856304
2-methylhept-3-yn-2-ol
CID 566135
(3R)-3-methyl-1-trimethylsilylpent-1-yn-3-ol
CID 12630624
1-amino-2,3-dimethylnon-4-yne-2,3-diol
CID 141319209
4-methylhept-2-yne-1,4-diol
CID 14416471

Frequently Asked Questions

What is the IUPAC name of 6-methyloct-4-yne-1,6-diol?
The IUPAC name of 6-methyloct-4-yne-1,6-diol (CID 71443572) is 6-methyloct-4-yne-1,6-diol.
What is the SMILES notation for 6-methyloct-4-yne-1,6-diol?
The canonical SMILES for 6-methyloct-4-yne-1,6-diol is CCC(C)(O)C#CCCCO.
What is the InChIKey of 6-methyloct-4-yne-1,6-diol?
The InChIKey is LDQBNTNPXOJNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-3-9(2,11)7-5-4-6-8-10/h10-11H,3-4,6,8H2,1-2H3.
What are the key properties of 6-methyloct-4-yne-1,6-diol?
6-methyloct-4-yne-1,6-diol has a molecular weight of 156.22 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyloct-4-yne-1,6-diol is sourced from PubChem (CID 71443572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).