4-ethoxy-4-ethylheptadec-1-ene

C21H42O — CID 87296549

IUPAC4-ethoxy-4-ethylheptadec-1-ene
SMILESC=CCC(CC)(CCCCCCCCCCCCC)OCC
InChIInChI=1S/C21H42O/c1-5-9-10-11-12-13-14-15-16-17-18-20-21(7-3,19-6-2)22-8-4/h6H,2,5,7-20H2,1,3-4H3
InChIKeyJZRQSVGGHPZWDB-UHFFFAOYSA-N
MW310.57 g/mol
LogP7.45
Rot. Bonds17

About 4-ethoxy-4-ethylheptadec-1-ene

4-ethoxy-4-ethylheptadec-1-ene (PubChem CID 87296549) has the molecular formula C21H42O and a molecular weight of 310.57 g/mol. Its IUPAC name is 4-ethoxy-4-ethylheptadec-1-ene.

Molecular Properties

Compound Name4-ethoxy-4-ethylheptadec-1-ene
PubChem CID87296549
Molecular FormulaC21H42O
Molecular Weight310.57 g/mol
Exact Mass310.32
IUPAC Name4-ethoxy-4-ethylheptadec-1-ene
SMILESC=CCC(CC)(CCCCCCCCCCCCC)OCC
InChIInChI=1S/C21H42O/c1-5-9-10-11-12-13-14-15-16-17-18-20-21(7-3,19-6-2)22-8-4/h6H,2,5,7-20H2,1,3-4H3
InChIKeyJZRQSVGGHPZWDB-UHFFFAOYSA-N
XLogP7.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.57
LogP ≤ 57.45
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-ethoxy-4-ethylheptadec-1-ene?
The IUPAC name of 4-ethoxy-4-ethylheptadec-1-ene (CID 87296549) is 4-ethoxy-4-ethylheptadec-1-ene.
What is the SMILES notation for 4-ethoxy-4-ethylheptadec-1-ene?
The canonical SMILES for 4-ethoxy-4-ethylheptadec-1-ene is C=CCC(CC)(CCCCCCCCCCCCC)OCC.
What is the InChIKey of 4-ethoxy-4-ethylheptadec-1-ene?
The InChIKey is JZRQSVGGHPZWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O/c1-5-9-10-11-12-13-14-15-16-17-18-20-21(7-3,19-6-2)22-8-4/h6H,2,5,7-20H2,1,3-4H3.
What are the key properties of 4-ethoxy-4-ethylheptadec-1-ene?
4-ethoxy-4-ethylheptadec-1-ene has a molecular weight of 310.57 g/mol, XLogP of 7.45, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-4-ethylheptadec-1-ene is sourced from PubChem (CID 87296549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).