2,3,3-trimethylhex-4-yn-2-ol

C9H16O — CID 20765049

IUPAC2,3,3-trimethylhex-4-yn-2-ol
SMILESCC#CC(C)(C)C(C)(C)O
InChIInChI=1S/C9H16O/c1-6-7-8(2,3)9(4,5)10/h10H,1-5H3
InChIKeyPDOBAIPTOXLEKN-UHFFFAOYSA-N
MW140.23 g/mol
LogP1.81
Rot. Bonds1

About 2,3,3-trimethylhex-4-yn-2-ol

2,3,3-trimethylhex-4-yn-2-ol (PubChem CID 20765049) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 2,3,3-trimethylhex-4-yn-2-ol.

Molecular Properties

Compound Name2,3,3-trimethylhex-4-yn-2-ol
PubChem CID20765049
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name2,3,3-trimethylhex-4-yn-2-ol
SMILESCC#CC(C)(C)C(C)(C)O
InChIInChI=1S/C9H16O/c1-6-7-8(2,3)9(4,5)10/h10H,1-5H3
InChIKeyPDOBAIPTOXLEKN-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 2,3,3-trimethylhex-4-yn-2-ol?
The IUPAC name of 2,3,3-trimethylhex-4-yn-2-ol (CID 20765049) is 2,3,3-trimethylhex-4-yn-2-ol.
What is the SMILES notation for 2,3,3-trimethylhex-4-yn-2-ol?
The canonical SMILES for 2,3,3-trimethylhex-4-yn-2-ol is CC#CC(C)(C)C(C)(C)O.
What is the InChIKey of 2,3,3-trimethylhex-4-yn-2-ol?
The InChIKey is PDOBAIPTOXLEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-6-7-8(2,3)9(4,5)10/h10H,1-5H3.
What are the key properties of 2,3,3-trimethylhex-4-yn-2-ol?
2,3,3-trimethylhex-4-yn-2-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 2,3,3-trimethylhex-4-yn-2-ol is sourced from PubChem (CID 20765049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).