2-methyl-5-(2-methylprop-2-enoxy)hept-1-en-6-yne

C12H18O — CID 135072375

IUPAC2-methyl-5-(2-methylprop-2-enoxy)hept-1-en-6-yne
SMILESC#CC(CCC(=C)C)OCC(=C)C
InChIInChI=1S/C12H18O/c1-6-12(8-7-10(2)3)13-9-11(4)5/h1,12H,2,4,7-9H2,3,5H3
InChIKeyKDJFLMIYTHSLCH-UHFFFAOYSA-N
MW178.27 g/mol
LogP2.94
Rot. Bonds6

About 2-methyl-5-(2-methylprop-2-enoxy)hept-1-en-6-yne

2-methyl-5-(2-methylprop-2-enoxy)hept-1-en-6-yne (PubChem CID 135072375) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 2-methyl-5-(2-methylprop-2-enoxy)hept-1-en-6-yne.

Molecular Properties

Compound Name2-methyl-5-(2-methylprop-2-enoxy)hept-1-en-6-yne
PubChem CID135072375
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name2-methyl-5-(2-methylprop-2-enoxy)hept-1-en-6-yne
SMILESC#CC(CCC(=C)C)OCC(=C)C
InChIInChI=1S/C12H18O/c1-6-12(8-7-10(2)3)13-9-11(4)5/h1,12H,2,4,7-9H2,3,5H3
InChIKeyKDJFLMIYTHSLCH-UHFFFAOYSA-N
XLogP2.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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-methyl-5-(2-methylprop-2-enoxy)hept-1-en-6-yne?
The IUPAC name of 2-methyl-5-(2-methylprop-2-enoxy)hept-1-en-6-yne (CID 135072375) is 2-methyl-5-(2-methylprop-2-enoxy)hept-1-en-6-yne.
What is the SMILES notation for 2-methyl-5-(2-methylprop-2-enoxy)hept-1-en-6-yne?
The canonical SMILES for 2-methyl-5-(2-methylprop-2-enoxy)hept-1-en-6-yne is C#CC(CCC(=C)C)OCC(=C)C.
What is the InChIKey of 2-methyl-5-(2-methylprop-2-enoxy)hept-1-en-6-yne?
The InChIKey is KDJFLMIYTHSLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-6-12(8-7-10(2)3)13-9-11(4)5/h1,12H,2,4,7-9H2,3,5H3.
What are the key properties of 2-methyl-5-(2-methylprop-2-enoxy)hept-1-en-6-yne?
2-methyl-5-(2-methylprop-2-enoxy)hept-1-en-6-yne has a molecular weight of 178.27 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2-methylprop-2-enoxy)hept-1-en-6-yne is sourced from PubChem (CID 135072375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).