4-ethynyl-2,6-dimethylheptan-4-ol

C11H20O — CID 7010451

IUPAC4-ethynyl-2,6-dimethylheptan-4-ol
SMILESC#CC(O)(CC(C)C)CC(C)C
InChIInChI=1S/C11H20O/c1-6-11(12,7-9(2)3)8-10(4)5/h1,9-10,12H,7-8H2,2-5H3
InChIKeyCSNWKQHTZXPWJS-UHFFFAOYSA-N
MW168.28 g/mol
LogP2.44
Rot. Bonds4

About 4-ethynyl-2,6-dimethylheptan-4-ol

4-ethynyl-2,6-dimethylheptan-4-ol (PubChem CID 7010451) has the molecular formula C11H20O and a molecular weight of 168.28 g/mol. Its IUPAC name is 4-ethynyl-2,6-dimethylheptan-4-ol.

Molecular Properties

Compound Name4-ethynyl-2,6-dimethylheptan-4-ol
PubChem CID7010451
Molecular FormulaC11H20O
Molecular Weight168.28 g/mol
Exact Mass168.15
IUPAC Name4-ethynyl-2,6-dimethylheptan-4-ol
SMILESC#CC(O)(CC(C)C)CC(C)C
InChIInChI=1S/C11H20O/c1-6-11(12,7-9(2)3)8-10(4)5/h1,9-10,12H,7-8H2,2-5H3
InChIKeyCSNWKQHTZXPWJS-UHFFFAOYSA-N
XLogP2.44
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 52.44
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 4-ethynyl-2,6-dimethylheptan-4-ol?
The IUPAC name of 4-ethynyl-2,6-dimethylheptan-4-ol (CID 7010451) is 4-ethynyl-2,6-dimethylheptan-4-ol.
What is the SMILES notation for 4-ethynyl-2,6-dimethylheptan-4-ol?
The canonical SMILES for 4-ethynyl-2,6-dimethylheptan-4-ol is C#CC(O)(CC(C)C)CC(C)C.
What is the InChIKey of 4-ethynyl-2,6-dimethylheptan-4-ol?
The InChIKey is CSNWKQHTZXPWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O/c1-6-11(12,7-9(2)3)8-10(4)5/h1,9-10,12H,7-8H2,2-5H3.
What are the key properties of 4-ethynyl-2,6-dimethylheptan-4-ol?
4-ethynyl-2,6-dimethylheptan-4-ol has a molecular weight of 168.28 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2,6-dimethylheptan-4-ol is sourced from PubChem (CID 7010451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).