5-methyl-5-(3-methylbut-2-enoxy)-2-prop-2-ynoxycyclohexa-1,3-diene

C15H20O2 — CID 88799744

IUPAC5-methyl-5-(3-methylbut-2-enoxy)-2-prop-2-ynoxycyclohexa-1,3-diene
SMILESC#CCOC1=CCC(C)(OCC=C(C)C)C=C1
InChIInChI=1S/C15H20O2/c1-5-11-16-14-6-9-15(4,10-7-14)17-12-8-13(2)3/h1,6-9H,10-12H2,2-4H3
InChIKeyGFTNYLFFXRICNG-UHFFFAOYSA-N
MW232.32 g/mol
LogP3.22
Rot. Bonds5

About 5-methyl-5-(3-methylbut-2-enoxy)-2-prop-2-ynoxycyclohexa-1,3-diene

5-methyl-5-(3-methylbut-2-enoxy)-2-prop-2-ynoxycyclohexa-1,3-diene (PubChem CID 88799744) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is 5-methyl-5-(3-methylbut-2-enoxy)-2-prop-2-ynoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name5-methyl-5-(3-methylbut-2-enoxy)-2-prop-2-ynoxycyclohexa-1,3-diene
PubChem CID88799744
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name5-methyl-5-(3-methylbut-2-enoxy)-2-prop-2-ynoxycyclohexa-1,3-diene
SMILESC#CCOC1=CCC(C)(OCC=C(C)C)C=C1
InChIInChI=1S/C15H20O2/c1-5-11-16-14-6-9-15(4,10-7-14)17-12-8-13(2)3/h1,6-9H,10-12H2,2-4H3
InChIKeyGFTNYLFFXRICNG-UHFFFAOYSA-N
XLogP3.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-methyl-5-(3-methylbut-2-enoxy)-2-prop-2-ynoxycyclohexa-1,3-diene?
The IUPAC name of 5-methyl-5-(3-methylbut-2-enoxy)-2-prop-2-ynoxycyclohexa-1,3-diene (CID 88799744) is 5-methyl-5-(3-methylbut-2-enoxy)-2-prop-2-ynoxycyclohexa-1,3-diene.
What is the SMILES notation for 5-methyl-5-(3-methylbut-2-enoxy)-2-prop-2-ynoxycyclohexa-1,3-diene?
The canonical SMILES for 5-methyl-5-(3-methylbut-2-enoxy)-2-prop-2-ynoxycyclohexa-1,3-diene is C#CCOC1=CCC(C)(OCC=C(C)C)C=C1.
What is the InChIKey of 5-methyl-5-(3-methylbut-2-enoxy)-2-prop-2-ynoxycyclohexa-1,3-diene?
The InChIKey is GFTNYLFFXRICNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2/c1-5-11-16-14-6-9-15(4,10-7-14)17-12-8-13(2)3/h1,6-9H,10-12H2,2-4H3.
What are the key properties of 5-methyl-5-(3-methylbut-2-enoxy)-2-prop-2-ynoxycyclohexa-1,3-diene?
5-methyl-5-(3-methylbut-2-enoxy)-2-prop-2-ynoxycyclohexa-1,3-diene has a molecular weight of 232.32 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-(3-methylbut-2-enoxy)-2-prop-2-ynoxycyclohexa-1,3-diene is sourced from PubChem (CID 88799744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).