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

C10H18O2 — CID 538571

IUPAC5,6,6-trimethylhept-3-yne-2,5-diol
SMILESCC(O)C#CC(C)(O)C(C)(C)C
InChIInChI=1S/C10H18O2/c1-8(11)6-7-10(5,12)9(2,3)4/h8,11-12H,1-5H3
InChIKeyKPKKHDDEYUOMNX-UHFFFAOYSA-N
MW170.25 g/mol
LogP1.17
Rot. Bonds

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

5,6,6-trimethylhept-3-yne-2,5-diol (PubChem CID 538571) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 5,6,6-trimethylhept-3-yne-2,5-diol.

Molecular Properties

Compound Name5,6,6-trimethylhept-3-yne-2,5-diol
PubChem CID538571
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name5,6,6-trimethylhept-3-yne-2,5-diol
SMILESCC(O)C#CC(C)(O)C(C)(C)C
InChIInChI=1S/C10H18O2/c1-8(11)6-7-10(5,12)9(2,3)4/h8,11-12H,1-5H3
InChIKeyKPKKHDDEYUOMNX-UHFFFAOYSA-N
XLogP1.17
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.17
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 5,6,6-trimethylhept-3-yne-2,5-diol?
The IUPAC name of 5,6,6-trimethylhept-3-yne-2,5-diol (CID 538571) is 5,6,6-trimethylhept-3-yne-2,5-diol.
What is the SMILES notation for 5,6,6-trimethylhept-3-yne-2,5-diol?
The canonical SMILES for 5,6,6-trimethylhept-3-yne-2,5-diol is CC(O)C#CC(C)(O)C(C)(C)C.
What is the InChIKey of 5,6,6-trimethylhept-3-yne-2,5-diol?
The InChIKey is KPKKHDDEYUOMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-8(11)6-7-10(5,12)9(2,3)4/h8,11-12H,1-5H3.
What are the key properties of 5,6,6-trimethylhept-3-yne-2,5-diol?
5,6,6-trimethylhept-3-yne-2,5-diol has a molecular weight of 170.25 g/mol, XLogP of 1.17, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,6-trimethylhept-3-yne-2,5-diol is sourced from PubChem (CID 538571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).