(E)-2,6-dimethyloct-5-en-7-yn-4-one

C10H14O — CID 13317826

IUPAC(E)-2,6-dimethyloct-5-en-7-yn-4-one
SMILESC#C/C(C)=C/C(=O)CC(C)C
InChIInChI=1S/C10H14O/c1-5-9(4)7-10(11)6-8(2)3/h1,7-8H,6H2,2-4H3/b9-7+
InChIKeySARJOVUDFFMWFG-VQHVLOKHSA-N
MW150.22 g/mol
LogP2.18
Rot. Bonds3

About (E)-2,6-dimethyloct-5-en-7-yn-4-one

(E)-2,6-dimethyloct-5-en-7-yn-4-one (PubChem CID 13317826) has the molecular formula C10H14O and a molecular weight of 150.22 g/mol. Its IUPAC name is (E)-2,6-dimethyloct-5-en-7-yn-4-one.

Molecular Properties

Compound Name(E)-2,6-dimethyloct-5-en-7-yn-4-one
PubChem CID13317826
Molecular FormulaC10H14O
Molecular Weight150.22 g/mol
Exact Mass150.10
IUPAC Name(E)-2,6-dimethyloct-5-en-7-yn-4-one
SMILESC#C/C(C)=C/C(=O)CC(C)C
InChIInChI=1S/C10H14O/c1-5-9(4)7-10(11)6-8(2)3/h1,7-8H,6H2,2-4H3/b9-7+
InChIKeySARJOVUDFFMWFG-VQHVLOKHSA-N
XLogP2.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

CID 171374936
CID 171374936
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CID 5377692
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CID 131248590
(5E,7E)-2,6-dimethyl-8-phenylocta-5,7-dien-4-one
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Frequently Asked Questions

What is the IUPAC name of (E)-2,6-dimethyloct-5-en-7-yn-4-one?
The IUPAC name of (E)-2,6-dimethyloct-5-en-7-yn-4-one (CID 13317826) is (E)-2,6-dimethyloct-5-en-7-yn-4-one.
What is the SMILES notation for (E)-2,6-dimethyloct-5-en-7-yn-4-one?
The canonical SMILES for (E)-2,6-dimethyloct-5-en-7-yn-4-one is C#C/C(C)=C/C(=O)CC(C)C.
What is the InChIKey of (E)-2,6-dimethyloct-5-en-7-yn-4-one?
The InChIKey is SARJOVUDFFMWFG-VQHVLOKHSA-N. The full InChI is InChI=1S/C10H14O/c1-5-9(4)7-10(11)6-8(2)3/h1,7-8H,6H2,2-4H3/b9-7+.
What are the key properties of (E)-2,6-dimethyloct-5-en-7-yn-4-one?
(E)-2,6-dimethyloct-5-en-7-yn-4-one has a molecular weight of 150.22 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,6-dimethyloct-5-en-7-yn-4-one is sourced from PubChem (CID 13317826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).