2-methylhept-1-en-6-yn-3-ol

C8H12O — CID 13095279

IUPAC2-methylhept-1-en-6-yn-3-ol
SMILESC#CCCC(O)C(=C)C
InChIInChI=1S/C8H12O/c1-4-5-6-8(9)7(2)3/h1,8-9H,2,5-6H2,3H3
InChIKeyAXPQTJKGOOOSJN-UHFFFAOYSA-N
MW124.18 g/mol
LogP1.34
Rot. Bonds3

About 2-methylhept-1-en-6-yn-3-ol

2-methylhept-1-en-6-yn-3-ol (PubChem CID 13095279) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is 2-methylhept-1-en-6-yn-3-ol.

Molecular Properties

Compound Name2-methylhept-1-en-6-yn-3-ol
PubChem CID13095279
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name2-methylhept-1-en-6-yn-3-ol
SMILESC#CCCC(O)C(=C)C
InChIInChI=1S/C8H12O/c1-4-5-6-8(9)7(2)3/h1,8-9H,2,5-6H2,3H3
InChIKeyAXPQTJKGOOOSJN-UHFFFAOYSA-N
XLogP1.34
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 51.34
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-methylhept-1-en-6-yn-3-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-methylhept-1-en-6-yn-3-ol?
The IUPAC name of 2-methylhept-1-en-6-yn-3-ol (CID 13095279) is 2-methylhept-1-en-6-yn-3-ol.
What is the SMILES notation for 2-methylhept-1-en-6-yn-3-ol?
The canonical SMILES for 2-methylhept-1-en-6-yn-3-ol is C#CCCC(O)C(=C)C.
What is the InChIKey of 2-methylhept-1-en-6-yn-3-ol?
The InChIKey is AXPQTJKGOOOSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O/c1-4-5-6-8(9)7(2)3/h1,8-9H,2,5-6H2,3H3.
What are the key properties of 2-methylhept-1-en-6-yn-3-ol?
2-methylhept-1-en-6-yn-3-ol has a molecular weight of 124.18 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhept-1-en-6-yn-3-ol is sourced from PubChem (CID 13095279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).