2,6-dimethylhept-3-yne-2,5-diol

C9H16O2 — CID 85312145

IUPAC2,6-dimethylhept-3-yne-2,5-diol
SMILESCC(C)C(O)C#CC(C)(C)O
InChIInChI=1S/C9H16O2/c1-7(2)8(10)5-6-9(3,4)11/h7-8,10-11H,1-4H3
InChIKeyQUUIEUHVHMNXRT-UHFFFAOYSA-N
MW156.22 g/mol
LogP0.78
Rot. Bonds1

About 2,6-dimethylhept-3-yne-2,5-diol

2,6-dimethylhept-3-yne-2,5-diol (PubChem CID 85312145) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 2,6-dimethylhept-3-yne-2,5-diol.

Molecular Properties

Compound Name2,6-dimethylhept-3-yne-2,5-diol
PubChem CID85312145
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name2,6-dimethylhept-3-yne-2,5-diol
SMILESCC(C)C(O)C#CC(C)(C)O
InChIInChI=1S/C9H16O2/c1-7(2)8(10)5-6-9(3,4)11/h7-8,10-11H,1-4H3
InChIKeyQUUIEUHVHMNXRT-UHFFFAOYSA-N
XLogP0.78
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Heptyne-2,6-diol, 2-methyl-
CID 29098
4-Methyl-2-hexyne-1,4-diol
CID 12273714
5-Methylhex-2-yne-1,4-diol
CID 15709798
2,7-Dimethyloct-4-yne-3,6-diol
CID 225151
2-Methyl-4-heptyn-3,7-diol
CID 127046777
2-Methylhex-4-yn-3-ol
CID 10419146
4-Isopropyl-5-methylhex-2-yne-1,4-diol
CID 539414
6-Methyl-5-isopropyl-3-heptyne-2,5-diol
CID 587957
2,6,6-Trimethyl-hept-4-YN-3-OL
CID 12162104
5-Methyl-3-heptyne-2,5-diol
CID 12209875
2-Methyl-3,5-octadiyne-2,7-diol
CID 12601007
Dimethyl-3-hexyne-2,5-diol
CID 53786083

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylhept-3-yne-2,5-diol?
The IUPAC name of 2,6-dimethylhept-3-yne-2,5-diol (CID 85312145) is 2,6-dimethylhept-3-yne-2,5-diol.
What is the SMILES notation for 2,6-dimethylhept-3-yne-2,5-diol?
The canonical SMILES for 2,6-dimethylhept-3-yne-2,5-diol is CC(C)C(O)C#CC(C)(C)O.
What is the InChIKey of 2,6-dimethylhept-3-yne-2,5-diol?
The InChIKey is QUUIEUHVHMNXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-7(2)8(10)5-6-9(3,4)11/h7-8,10-11H,1-4H3.
What are the key properties of 2,6-dimethylhept-3-yne-2,5-diol?
2,6-dimethylhept-3-yne-2,5-diol has a molecular weight of 156.22 g/mol, XLogP of 0.78, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylhept-3-yne-2,5-diol is sourced from PubChem (CID 85312145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).