2-methyloct-2-en-5-yn-4-ol

C9H14O — CID 87969776

IUPAC2-methyloct-2-en-5-yn-4-ol
SMILESCCC#CC(O)C=C(C)C
InChIInChI=1S/C9H14O/c1-4-5-6-9(10)7-8(2)3/h7,9-10H,4H2,1-3H3
InChIKeyYAPBMTQCMIWHIM-UHFFFAOYSA-N
MW138.21 g/mol
LogP1.73
Rot. Bonds1

About 2-methyloct-2-en-5-yn-4-ol

2-methyloct-2-en-5-yn-4-ol (PubChem CID 87969776) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 2-methyloct-2-en-5-yn-4-ol.

Molecular Properties

Compound Name2-methyloct-2-en-5-yn-4-ol
PubChem CID87969776
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name2-methyloct-2-en-5-yn-4-ol
SMILESCCC#CC(O)C=C(C)C
InChIInChI=1S/C9H14O/c1-4-5-6-9(10)7-8(2)3/h7,9-10H,4H2,1-3H3
InChIKeyYAPBMTQCMIWHIM-UHFFFAOYSA-N
XLogP1.73
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 51.73
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'}

Analyze 2-methyloct-2-en-5-yn-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyloct-2-en-5-yn-4-ol?
The IUPAC name of 2-methyloct-2-en-5-yn-4-ol (CID 87969776) is 2-methyloct-2-en-5-yn-4-ol.
What is the SMILES notation for 2-methyloct-2-en-5-yn-4-ol?
The canonical SMILES for 2-methyloct-2-en-5-yn-4-ol is CCC#CC(O)C=C(C)C.
What is the InChIKey of 2-methyloct-2-en-5-yn-4-ol?
The InChIKey is YAPBMTQCMIWHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-4-5-6-9(10)7-8(2)3/h7,9-10H,4H2,1-3H3.
What are the key properties of 2-methyloct-2-en-5-yn-4-ol?
2-methyloct-2-en-5-yn-4-ol has a molecular weight of 138.21 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyloct-2-en-5-yn-4-ol is sourced from PubChem (CID 87969776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).