3-ethyl-4,4-dimethylpent-1-yn-3-ol

C9H16O — CID 86061219

IUPAC3-ethyl-4,4-dimethylpent-1-yn-3-ol
SMILESC#CC(O)(CC)C(C)(C)C
InChIInChI=1S/C9H16O/c1-6-9(10,7-2)8(3,4)5/h1,10H,7H2,2-5H3
InChIKeySJERIENKYMBVFP-UHFFFAOYSA-N
MW140.23 g/mol
LogP1.81
Rot. Bonds1

About 3-ethyl-4,4-dimethylpent-1-yn-3-ol

3-ethyl-4,4-dimethylpent-1-yn-3-ol (PubChem CID 86061219) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 3-ethyl-4,4-dimethylpent-1-yn-3-ol.

Molecular Properties

Compound Name3-ethyl-4,4-dimethylpent-1-yn-3-ol
PubChem CID86061219
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name3-ethyl-4,4-dimethylpent-1-yn-3-ol
SMILESC#CC(O)(CC)C(C)(C)C
InChIInChI=1S/C9H16O/c1-6-9(10,7-2)8(3,4)5/h1,10H,7H2,2-5H3
InChIKeySJERIENKYMBVFP-UHFFFAOYSA-N
XLogP1.81
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 51.81
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 3-ethyl-4,4-dimethylpent-1-yn-3-ol?
The IUPAC name of 3-ethyl-4,4-dimethylpent-1-yn-3-ol (CID 86061219) is 3-ethyl-4,4-dimethylpent-1-yn-3-ol.
What is the SMILES notation for 3-ethyl-4,4-dimethylpent-1-yn-3-ol?
The canonical SMILES for 3-ethyl-4,4-dimethylpent-1-yn-3-ol is C#CC(O)(CC)C(C)(C)C.
What is the InChIKey of 3-ethyl-4,4-dimethylpent-1-yn-3-ol?
The InChIKey is SJERIENKYMBVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-6-9(10,7-2)8(3,4)5/h1,10H,7H2,2-5H3.
What are the key properties of 3-ethyl-4,4-dimethylpent-1-yn-3-ol?
3-ethyl-4,4-dimethylpent-1-yn-3-ol has a molecular weight of 140.23 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4,4-dimethylpent-1-yn-3-ol is sourced from PubChem (CID 86061219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).