2-methylhex-4-yn-2-ol

C7H12O — CID 54545143

IUPAC2-methylhex-4-yn-2-ol
SMILESCC#CCC(C)(C)O
InChIInChI=1S/C7H12O/c1-4-5-6-7(2,3)8/h8H,6H2,1-3H3
InChIKeyCUGYULCOQVIQRQ-UHFFFAOYSA-N
MW112.17 g/mol
LogP1.17
Rot. Bonds1

About 2-methylhex-4-yn-2-ol

2-methylhex-4-yn-2-ol (PubChem CID 54545143) has the molecular formula C7H12O and a molecular weight of 112.17 g/mol. Its IUPAC name is 2-methylhex-4-yn-2-ol.

Molecular Properties

Compound Name2-methylhex-4-yn-2-ol
PubChem CID54545143
Molecular FormulaC7H12O
Molecular Weight112.17 g/mol
Exact Mass112.09
IUPAC Name2-methylhex-4-yn-2-ol
SMILESCC#CCC(C)(C)O
InChIInChI=1S/C7H12O/c1-4-5-6-7(2,3)8/h8H,6H2,1-3H3
InChIKeyCUGYULCOQVIQRQ-UHFFFAOYSA-N
XLogP1.17
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.17
LogP ≤ 51.17
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-methylhex-4-yn-2-ol?
The IUPAC name of 2-methylhex-4-yn-2-ol (CID 54545143) is 2-methylhex-4-yn-2-ol.
What is the SMILES notation for 2-methylhex-4-yn-2-ol?
The canonical SMILES for 2-methylhex-4-yn-2-ol is CC#CCC(C)(C)O.
What is the InChIKey of 2-methylhex-4-yn-2-ol?
The InChIKey is CUGYULCOQVIQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O/c1-4-5-6-7(2,3)8/h8H,6H2,1-3H3.
What are the key properties of 2-methylhex-4-yn-2-ol?
2-methylhex-4-yn-2-ol has a molecular weight of 112.17 g/mol, XLogP of 1.17, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhex-4-yn-2-ol is sourced from PubChem (CID 54545143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).