3-ethyl-4-pentoxyhex-1-ene

C13H26O — CID 174917041

IUPAC3-ethyl-4-pentoxyhex-1-ene
SMILESC=CC(CC)C(CC)OCCCCC
InChIInChI=1S/C13H26O/c1-5-9-10-11-14-13(8-4)12(6-2)7-3/h6,12-13H,2,5,7-11H2,1,3-4H3
InChIKeyHUEDRNJEHPGCPS-UHFFFAOYSA-N
MW198.35 g/mol
LogP4.18
Rot. Bonds9

About 3-ethyl-4-pentoxyhex-1-ene

3-ethyl-4-pentoxyhex-1-ene (PubChem CID 174917041) has the molecular formula C13H26O and a molecular weight of 198.35 g/mol. Its IUPAC name is 3-ethyl-4-pentoxyhex-1-ene.

Molecular Properties

Compound Name3-ethyl-4-pentoxyhex-1-ene
PubChem CID174917041
Molecular FormulaC13H26O
Molecular Weight198.35 g/mol
Exact Mass198.20
IUPAC Name3-ethyl-4-pentoxyhex-1-ene
SMILESC=CC(CC)C(CC)OCCCCC
InChIInChI=1S/C13H26O/c1-5-9-10-11-14-13(8-4)12(6-2)7-3/h6,12-13H,2,5,7-11H2,1,3-4H3
InChIKeyHUEDRNJEHPGCPS-UHFFFAOYSA-N
XLogP4.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 54.18
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 3-ethyl-4-pentoxyhex-1-ene?
The IUPAC name of 3-ethyl-4-pentoxyhex-1-ene (CID 174917041) is 3-ethyl-4-pentoxyhex-1-ene.
What is the SMILES notation for 3-ethyl-4-pentoxyhex-1-ene?
The canonical SMILES for 3-ethyl-4-pentoxyhex-1-ene is C=CC(CC)C(CC)OCCCCC.
What is the InChIKey of 3-ethyl-4-pentoxyhex-1-ene?
The InChIKey is HUEDRNJEHPGCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O/c1-5-9-10-11-14-13(8-4)12(6-2)7-3/h6,12-13H,2,5,7-11H2,1,3-4H3.
What are the key properties of 3-ethyl-4-pentoxyhex-1-ene?
3-ethyl-4-pentoxyhex-1-ene has a molecular weight of 198.35 g/mol, XLogP of 4.18, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-pentoxyhex-1-ene is sourced from PubChem (CID 174917041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).