4-(2-ethoxyethynyl)-4-ethyl-2-methylhepta-1,6-diene

C14H22O — CID 168745587

IUPAC4-(2-ethoxyethynyl)-4-ethyl-2-methylhepta-1,6-diene
SMILESC=CCC(C#COCC)(CC)CC(=C)C
InChIInChI=1S/C14H22O/c1-6-9-14(7-2,12-13(4)5)10-11-15-8-3/h6H,1,4,7-9,12H2,2-3,5H3
InChIKeyXIMNZKYOHFMXEY-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.92
Rot. Bonds6

About 4-(2-ethoxyethynyl)-4-ethyl-2-methylhepta-1,6-diene

4-(2-ethoxyethynyl)-4-ethyl-2-methylhepta-1,6-diene (PubChem CID 168745587) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 4-(2-ethoxyethynyl)-4-ethyl-2-methylhepta-1,6-diene.

Molecular Properties

Compound Name4-(2-ethoxyethynyl)-4-ethyl-2-methylhepta-1,6-diene
PubChem CID168745587
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name4-(2-ethoxyethynyl)-4-ethyl-2-methylhepta-1,6-diene
SMILESC=CCC(C#COCC)(CC)CC(=C)C
InChIInChI=1S/C14H22O/c1-6-9-14(7-2,12-13(4)5)10-11-15-8-3/h6H,1,4,7-9,12H2,2-3,5H3
InChIKeyXIMNZKYOHFMXEY-UHFFFAOYSA-N
XLogP3.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.92
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 4-(2-ethoxyethynyl)-4-ethyl-2-methylhepta-1,6-diene?
The IUPAC name of 4-(2-ethoxyethynyl)-4-ethyl-2-methylhepta-1,6-diene (CID 168745587) is 4-(2-ethoxyethynyl)-4-ethyl-2-methylhepta-1,6-diene.
What is the SMILES notation for 4-(2-ethoxyethynyl)-4-ethyl-2-methylhepta-1,6-diene?
The canonical SMILES for 4-(2-ethoxyethynyl)-4-ethyl-2-methylhepta-1,6-diene is C=CCC(C#COCC)(CC)CC(=C)C.
What is the InChIKey of 4-(2-ethoxyethynyl)-4-ethyl-2-methylhepta-1,6-diene?
The InChIKey is XIMNZKYOHFMXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O/c1-6-9-14(7-2,12-13(4)5)10-11-15-8-3/h6H,1,4,7-9,12H2,2-3,5H3.
What are the key properties of 4-(2-ethoxyethynyl)-4-ethyl-2-methylhepta-1,6-diene?
4-(2-ethoxyethynyl)-4-ethyl-2-methylhepta-1,6-diene has a molecular weight of 206.33 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxyethynyl)-4-ethyl-2-methylhepta-1,6-diene is sourced from PubChem (CID 168745587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).