3-but-3-enoxy-2,4-dimethylpenta-1,4-diene

C11H18O — CID 11116425

IUPAC3-but-3-enoxy-2,4-dimethylpenta-1,4-diene
SMILESC=CCCOC(C(=C)C)C(=C)C
InChIInChI=1S/C11H18O/c1-6-7-8-12-11(9(2)3)10(4)5/h6,11H,1-2,4,7-8H2,3,5H3
InChIKeyUKTZWTXBMILPFC-UHFFFAOYSA-N
MW166.26 g/mol
LogP3.10
Rot. Bonds6

About 3-but-3-enoxy-2,4-dimethylpenta-1,4-diene

3-but-3-enoxy-2,4-dimethylpenta-1,4-diene (PubChem CID 11116425) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 3-but-3-enoxy-2,4-dimethylpenta-1,4-diene.

Molecular Properties

Compound Name3-but-3-enoxy-2,4-dimethylpenta-1,4-diene
PubChem CID11116425
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name3-but-3-enoxy-2,4-dimethylpenta-1,4-diene
SMILESC=CCCOC(C(=C)C)C(=C)C
InChIInChI=1S/C11H18O/c1-6-7-8-12-11(9(2)3)10(4)5/h6,11H,1-2,4,7-8H2,3,5H3
InChIKeyUKTZWTXBMILPFC-UHFFFAOYSA-N
XLogP3.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 53.10
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'}

Analyze 3-but-3-enoxy-2,4-dimethylpenta-1,4-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-but-3-enoxy-2,4-dimethylpenta-1,4-diene?
The IUPAC name of 3-but-3-enoxy-2,4-dimethylpenta-1,4-diene (CID 11116425) is 3-but-3-enoxy-2,4-dimethylpenta-1,4-diene.
What is the SMILES notation for 3-but-3-enoxy-2,4-dimethylpenta-1,4-diene?
The canonical SMILES for 3-but-3-enoxy-2,4-dimethylpenta-1,4-diene is C=CCCOC(C(=C)C)C(=C)C.
What is the InChIKey of 3-but-3-enoxy-2,4-dimethylpenta-1,4-diene?
The InChIKey is UKTZWTXBMILPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-6-7-8-12-11(9(2)3)10(4)5/h6,11H,1-2,4,7-8H2,3,5H3.
What are the key properties of 3-but-3-enoxy-2,4-dimethylpenta-1,4-diene?
3-but-3-enoxy-2,4-dimethylpenta-1,4-diene has a molecular weight of 166.26 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enoxy-2,4-dimethylpenta-1,4-diene is sourced from PubChem (CID 11116425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).