3-but-3-enoxy-3-methyldodec-1-ene

C17H32O — CID 25185090

IUPAC3-but-3-enoxy-3-methyldodec-1-ene
SMILESC=CCCOC(C)(C=C)CCCCCCCCC
InChIInChI=1S/C17H32O/c1-5-8-10-11-12-13-14-15-17(4,7-3)18-16-9-6-2/h6-7H,2-3,5,8-16H2,1,4H3
InChIKeyPQFXCDHOIJMGHX-UHFFFAOYSA-N
MW252.44 g/mol
LogP5.66
Rot. Bonds13

About 3-but-3-enoxy-3-methyldodec-1-ene

3-but-3-enoxy-3-methyldodec-1-ene (PubChem CID 25185090) has the molecular formula C17H32O and a molecular weight of 252.44 g/mol. Its IUPAC name is 3-but-3-enoxy-3-methyldodec-1-ene.

Molecular Properties

Compound Name3-but-3-enoxy-3-methyldodec-1-ene
PubChem CID25185090
Molecular FormulaC17H32O
Molecular Weight252.44 g/mol
Exact Mass252.25
IUPAC Name3-but-3-enoxy-3-methyldodec-1-ene
SMILESC=CCCOC(C)(C=C)CCCCCCCCC
InChIInChI=1S/C17H32O/c1-5-8-10-11-12-13-14-15-17(4,7-3)18-16-9-6-2/h6-7H,2-3,5,8-16H2,1,4H3
InChIKeyPQFXCDHOIJMGHX-UHFFFAOYSA-N
XLogP5.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.44
LogP ≤ 55.66
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-3-methyldodec-1-ene 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-3-methyldodec-1-ene?
The IUPAC name of 3-but-3-enoxy-3-methyldodec-1-ene (CID 25185090) is 3-but-3-enoxy-3-methyldodec-1-ene.
What is the SMILES notation for 3-but-3-enoxy-3-methyldodec-1-ene?
The canonical SMILES for 3-but-3-enoxy-3-methyldodec-1-ene is C=CCCOC(C)(C=C)CCCCCCCCC.
What is the InChIKey of 3-but-3-enoxy-3-methyldodec-1-ene?
The InChIKey is PQFXCDHOIJMGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O/c1-5-8-10-11-12-13-14-15-17(4,7-3)18-16-9-6-2/h6-7H,2-3,5,8-16H2,1,4H3.
What are the key properties of 3-but-3-enoxy-3-methyldodec-1-ene?
3-but-3-enoxy-3-methyldodec-1-ene has a molecular weight of 252.44 g/mol, XLogP of 5.66, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enoxy-3-methyldodec-1-ene is sourced from PubChem (CID 25185090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).