2,6-dimethylhept-6-en-4-yn-3-ol

C9H14O — CID 11309545

IUPAC2,6-dimethylhept-6-en-4-yn-3-ol
SMILESC=C(C)C#CC(O)C(C)C
InChIInChI=1S/C9H14O/c1-7(2)5-6-9(10)8(3)4/h8-10H,1H2,2-4H3
InChIKeyBFMYHVFFFLJULH-UHFFFAOYSA-N
MW138.21 g/mol
LogP1.58
Rot. Bonds1

About 2,6-dimethylhept-6-en-4-yn-3-ol

2,6-dimethylhept-6-en-4-yn-3-ol (PubChem CID 11309545) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 2,6-dimethylhept-6-en-4-yn-3-ol.

Molecular Properties

Compound Name2,6-dimethylhept-6-en-4-yn-3-ol
PubChem CID11309545
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name2,6-dimethylhept-6-en-4-yn-3-ol
SMILESC=C(C)C#CC(O)C(C)C
InChIInChI=1S/C9H14O/c1-7(2)5-6-9(10)8(3)4/h8-10H,1H2,2-4H3
InChIKeyBFMYHVFFFLJULH-UHFFFAOYSA-N
XLogP1.58
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 ≤ 51.58
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 2,6-dimethylhept-6-en-4-yn-3-ol?
The IUPAC name of 2,6-dimethylhept-6-en-4-yn-3-ol (CID 11309545) is 2,6-dimethylhept-6-en-4-yn-3-ol.
What is the SMILES notation for 2,6-dimethylhept-6-en-4-yn-3-ol?
The canonical SMILES for 2,6-dimethylhept-6-en-4-yn-3-ol is C=C(C)C#CC(O)C(C)C.
What is the InChIKey of 2,6-dimethylhept-6-en-4-yn-3-ol?
The InChIKey is BFMYHVFFFLJULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-7(2)5-6-9(10)8(3)4/h8-10H,1H2,2-4H3.
What are the key properties of 2,6-dimethylhept-6-en-4-yn-3-ol?
2,6-dimethylhept-6-en-4-yn-3-ol has a molecular weight of 138.21 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylhept-6-en-4-yn-3-ol is sourced from PubChem (CID 11309545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).