2-methyldodec-11-en-3-yn-6-one

C13H20O — CID 57412694

IUPAC2-methyldodec-11-en-3-yn-6-one
SMILESC=CCCCCC(=O)CC#CC(C)C
InChIInChI=1S/C13H20O/c1-4-5-6-7-10-13(14)11-8-9-12(2)3/h4,12H,1,5-7,10-11H2,2-3H3
InChIKeyCXNVIJRENHILHG-UHFFFAOYSA-N
MW192.30 g/mol
LogP3.35
Rot. Bonds6

About 2-methyldodec-11-en-3-yn-6-one

2-methyldodec-11-en-3-yn-6-one (PubChem CID 57412694) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 2-methyldodec-11-en-3-yn-6-one.

Molecular Properties

Compound Name2-methyldodec-11-en-3-yn-6-one
PubChem CID57412694
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name2-methyldodec-11-en-3-yn-6-one
SMILESC=CCCCCC(=O)CC#CC(C)C
InChIInChI=1S/C13H20O/c1-4-5-6-7-10-13(14)11-8-9-12(2)3/h4,12H,1,5-7,10-11H2,2-3H3
InChIKeyCXNVIJRENHILHG-UHFFFAOYSA-N
XLogP3.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-methyldodec-11-en-3-yn-6-one?
The IUPAC name of 2-methyldodec-11-en-3-yn-6-one (CID 57412694) is 2-methyldodec-11-en-3-yn-6-one.
What is the SMILES notation for 2-methyldodec-11-en-3-yn-6-one?
The canonical SMILES for 2-methyldodec-11-en-3-yn-6-one is C=CCCCCC(=O)CC#CC(C)C.
What is the InChIKey of 2-methyldodec-11-en-3-yn-6-one?
The InChIKey is CXNVIJRENHILHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O/c1-4-5-6-7-10-13(14)11-8-9-12(2)3/h4,12H,1,5-7,10-11H2,2-3H3.
What are the key properties of 2-methyldodec-11-en-3-yn-6-one?
2-methyldodec-11-en-3-yn-6-one has a molecular weight of 192.30 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyldodec-11-en-3-yn-6-one is sourced from PubChem (CID 57412694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).