3-ethynyl-5-methylhex-5-en-2-ol

C9H14O — CID 22404516

IUPAC3-ethynyl-5-methylhex-5-en-2-ol
SMILESC#CC(CC(=C)C)C(C)O
InChIInChI=1S/C9H14O/c1-5-9(8(4)10)6-7(2)3/h1,8-10H,2,6H2,3-4H3
InChIKeyMXWJCHVURPSUME-UHFFFAOYSA-N
MW138.21 g/mol
LogP1.58
Rot. Bonds3

About 3-ethynyl-5-methylhex-5-en-2-ol

3-ethynyl-5-methylhex-5-en-2-ol (PubChem CID 22404516) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 3-ethynyl-5-methylhex-5-en-2-ol.

Molecular Properties

Compound Name3-ethynyl-5-methylhex-5-en-2-ol
PubChem CID22404516
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name3-ethynyl-5-methylhex-5-en-2-ol
SMILESC#CC(CC(=C)C)C(C)O
InChIInChI=1S/C9H14O/c1-5-9(8(4)10)6-7(2)3/h1,8-10H,2,6H2,3-4H3
InChIKeyMXWJCHVURPSUME-UHFFFAOYSA-N
XLogP1.58
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-5-methylhex-5-en-2-ol?
The IUPAC name of 3-ethynyl-5-methylhex-5-en-2-ol (CID 22404516) is 3-ethynyl-5-methylhex-5-en-2-ol.
What is the SMILES notation for 3-ethynyl-5-methylhex-5-en-2-ol?
The canonical SMILES for 3-ethynyl-5-methylhex-5-en-2-ol is C#CC(CC(=C)C)C(C)O.
What is the InChIKey of 3-ethynyl-5-methylhex-5-en-2-ol?
The InChIKey is MXWJCHVURPSUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-5-9(8(4)10)6-7(2)3/h1,8-10H,2,6H2,3-4H3.
What are the key properties of 3-ethynyl-5-methylhex-5-en-2-ol?
3-ethynyl-5-methylhex-5-en-2-ol has a molecular weight of 138.21 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-5-methylhex-5-en-2-ol is sourced from PubChem (CID 22404516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).