(5E)-4-ethoxy-3-methoxy-8-methylsulfonylocta-1,5-diene

C12H22O4S — CID 176637587

IUPAC(5E)-4-ethoxy-3-methoxy-8-methylsulfonylocta-1,5-diene
SMILESC=CC(OC)C(/C=C/CCS(C)(=O)=O)OCC
InChIInChI=1S/C12H22O4S/c1-5-11(15-3)12(16-6-2)9-7-8-10-17(4,13)14/h5,7,9,11-12H,1,6,8,10H2,2-4H3/b9-7+
InChIKeyYKDAUPLEBXNWKJ-VQHVLOKHSA-N
MW262.37 g/mol
LogP1.58
Rot. Bonds9

About (5E)-4-ethoxy-3-methoxy-8-methylsulfonylocta-1,5-diene

(5E)-4-ethoxy-3-methoxy-8-methylsulfonylocta-1,5-diene (PubChem CID 176637587) has the molecular formula C12H22O4S and a molecular weight of 262.37 g/mol. Its IUPAC name is (5E)-4-ethoxy-3-methoxy-8-methylsulfonylocta-1,5-diene.

Molecular Properties

Compound Name(5E)-4-ethoxy-3-methoxy-8-methylsulfonylocta-1,5-diene
PubChem CID176637587
Molecular FormulaC12H22O4S
Molecular Weight262.37 g/mol
Exact Mass262.12
IUPAC Name(5E)-4-ethoxy-3-methoxy-8-methylsulfonylocta-1,5-diene
SMILESC=CC(OC)C(/C=C/CCS(C)(=O)=O)OCC
InChIInChI=1S/C12H22O4S/c1-5-11(15-3)12(16-6-2)9-7-8-10-17(4,13)14/h5,7,9,11-12H,1,6,8,10H2,2-4H3/b9-7+
InChIKeyYKDAUPLEBXNWKJ-VQHVLOKHSA-N
XLogP1.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5,6-Dimethoxy-5-methylsulfonylcyclohexa-1,3-diene
CID 22161976
2-Ethenylsulfonyl-3-[2-[2-(2-ethenylsulfonylethoxy)ethoxy]ethoxy]-4-methoxybut-1-ene
CID 88417504
5-(2-Methoxyethoxy)-6-methylsulfonyl-2-propan-2-ylcyclohexa-1,3-diene
CID 123193050
(5-Ethyl-2,5-dihydrofuran-2-yl)methyl methanesulfonate
CID 23266310
3-methyl-5-methylsulfonyl-6-[(E)-pent-1-enyl]-3,6-dihydro-2H-pyran
CID 102217976
[(2R,3S,6R)-3-acetyloxy-6-butylsulfonyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 122389495
3-(2-Propoxyethoxy)-2,3-dihydro-1lambda6-thiophene-1,1-dione
CID 165489679
3-(2-Butoxyethoxy)-2,3-dihydro-1lambda6-thiophene-1,1-dione
CID 165489682
3-[(1,3-Dimethoxypropan-2-yl)oxy]-2,3-dihydro-1lambda6-thiophene-1,1-dione
CID 165489683
3-[2-(3-Methoxypropoxy)ethoxy]-2,3-dihydro-1lambda6-thiophene-1,1-dione
CID 165489685
3-[(1-Ethoxypropan-2-yl)oxy]-2,3-dihydro-1lambda6-thiophene-1,1-dione
CID 165494543
3-[2-(2-Methoxyethoxy)ethoxy]-2,3-dihydro-1lambda6-thiophene-1,1-dione
CID 165494551

Frequently Asked Questions

What is the IUPAC name of (5E)-4-ethoxy-3-methoxy-8-methylsulfonylocta-1,5-diene?
The IUPAC name of (5E)-4-ethoxy-3-methoxy-8-methylsulfonylocta-1,5-diene (CID 176637587) is (5E)-4-ethoxy-3-methoxy-8-methylsulfonylocta-1,5-diene.
What is the SMILES notation for (5E)-4-ethoxy-3-methoxy-8-methylsulfonylocta-1,5-diene?
The canonical SMILES for (5E)-4-ethoxy-3-methoxy-8-methylsulfonylocta-1,5-diene is C=CC(OC)C(/C=C/CCS(C)(=O)=O)OCC.
What is the InChIKey of (5E)-4-ethoxy-3-methoxy-8-methylsulfonylocta-1,5-diene?
The InChIKey is YKDAUPLEBXNWKJ-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H22O4S/c1-5-11(15-3)12(16-6-2)9-7-8-10-17(4,13)14/h5,7,9,11-12H,1,6,8,10H2,2-4H3/b9-7+.
What are the key properties of (5E)-4-ethoxy-3-methoxy-8-methylsulfonylocta-1,5-diene?
(5E)-4-ethoxy-3-methoxy-8-methylsulfonylocta-1,5-diene has a molecular weight of 262.37 g/mol, XLogP of 1.58, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-4-ethoxy-3-methoxy-8-methylsulfonylocta-1,5-diene is sourced from PubChem (CID 176637587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).