(3S)-4-ethyl-3-(3-propoxypropoxy)hex-1-ene

C14H28O2 — CID 155476136

IUPAC(3S)-4-ethyl-3-(3-propoxypropoxy)hex-1-ene
SMILESC=C[C@H](OCCCOCCC)C(CC)CC
InChIInChI=1S/C14H28O2/c1-5-10-15-11-9-12-16-14(8-4)13(6-2)7-3/h8,13-14H,4-7,9-12H2,1-3H3/t14-/m0/s1
InChIKeyJQQLNHKISYAOLW-AWEZNQCLSA-N
MW228.38 g/mol
LogP3.81
Rot. Bonds11

About (3S)-4-ethyl-3-(3-propoxypropoxy)hex-1-ene

(3S)-4-ethyl-3-(3-propoxypropoxy)hex-1-ene (PubChem CID 155476136) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is (3S)-4-ethyl-3-(3-propoxypropoxy)hex-1-ene.

Molecular Properties

Compound Name(3S)-4-ethyl-3-(3-propoxypropoxy)hex-1-ene
PubChem CID155476136
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name(3S)-4-ethyl-3-(3-propoxypropoxy)hex-1-ene
SMILESC=C[C@H](OCCCOCCC)C(CC)CC
InChIInChI=1S/C14H28O2/c1-5-10-15-11-9-12-16-14(8-4)13(6-2)7-3/h8,13-14H,4-7,9-12H2,1-3H3/t14-/m0/s1
InChIKeyJQQLNHKISYAOLW-AWEZNQCLSA-N
XLogP3.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3S)-4-ethyl-3-(3-propoxypropoxy)hex-1-ene?
The IUPAC name of (3S)-4-ethyl-3-(3-propoxypropoxy)hex-1-ene (CID 155476136) is (3S)-4-ethyl-3-(3-propoxypropoxy)hex-1-ene.
What is the SMILES notation for (3S)-4-ethyl-3-(3-propoxypropoxy)hex-1-ene?
The canonical SMILES for (3S)-4-ethyl-3-(3-propoxypropoxy)hex-1-ene is C=C[C@H](OCCCOCCC)C(CC)CC.
What is the InChIKey of (3S)-4-ethyl-3-(3-propoxypropoxy)hex-1-ene?
The InChIKey is JQQLNHKISYAOLW-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H28O2/c1-5-10-15-11-9-12-16-14(8-4)13(6-2)7-3/h8,13-14H,4-7,9-12H2,1-3H3/t14-/m0/s1.
What are the key properties of (3S)-4-ethyl-3-(3-propoxypropoxy)hex-1-ene?
(3S)-4-ethyl-3-(3-propoxypropoxy)hex-1-ene has a molecular weight of 228.38 g/mol, XLogP of 3.81, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-ethyl-3-(3-propoxypropoxy)hex-1-ene is sourced from PubChem (CID 155476136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).