4-ethenyl-3-ethoxy-3-methyldodec-1-ene

C17H32O — CID 157452936

IUPAC4-ethenyl-3-ethoxy-3-methyldodec-1-ene
SMILESC=CC(CCCCCCCC)C(C)(C=C)OCC
InChIInChI=1S/C17H32O/c1-6-10-11-12-13-14-15-16(7-2)17(5,8-3)18-9-4/h7-8,16H,2-3,6,9-15H2,1,4-5H3
InChIKeyBSZVZGYQZLKWKF-UHFFFAOYSA-N
MW252.44 g/mol
LogP5.52
Rot. Bonds12

About 4-ethenyl-3-ethoxy-3-methyldodec-1-ene

4-ethenyl-3-ethoxy-3-methyldodec-1-ene (PubChem CID 157452936) has the molecular formula C17H32O and a molecular weight of 252.44 g/mol. Its IUPAC name is 4-ethenyl-3-ethoxy-3-methyldodec-1-ene.

Molecular Properties

Compound Name4-ethenyl-3-ethoxy-3-methyldodec-1-ene
PubChem CID157452936
Molecular FormulaC17H32O
Molecular Weight252.44 g/mol
Exact Mass252.25
IUPAC Name4-ethenyl-3-ethoxy-3-methyldodec-1-ene
SMILESC=CC(CCCCCCCC)C(C)(C=C)OCC
InChIInChI=1S/C17H32O/c1-6-10-11-12-13-14-15-16(7-2)17(5,8-3)18-9-4/h7-8,16H,2-3,6,9-15H2,1,4-5H3
InChIKeyBSZVZGYQZLKWKF-UHFFFAOYSA-N
XLogP5.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.44
LogP ≤ 55.52
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-3-ethoxy-3-methyldodec-1-ene?
The IUPAC name of 4-ethenyl-3-ethoxy-3-methyldodec-1-ene (CID 157452936) is 4-ethenyl-3-ethoxy-3-methyldodec-1-ene.
What is the SMILES notation for 4-ethenyl-3-ethoxy-3-methyldodec-1-ene?
The canonical SMILES for 4-ethenyl-3-ethoxy-3-methyldodec-1-ene is C=CC(CCCCCCCC)C(C)(C=C)OCC.
What is the InChIKey of 4-ethenyl-3-ethoxy-3-methyldodec-1-ene?
The InChIKey is BSZVZGYQZLKWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O/c1-6-10-11-12-13-14-15-16(7-2)17(5,8-3)18-9-4/h7-8,16H,2-3,6,9-15H2,1,4-5H3.
What are the key properties of 4-ethenyl-3-ethoxy-3-methyldodec-1-ene?
4-ethenyl-3-ethoxy-3-methyldodec-1-ene has a molecular weight of 252.44 g/mol, XLogP of 5.52, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-3-ethoxy-3-methyldodec-1-ene is sourced from PubChem (CID 157452936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).