(1E,3Z,5Z)-4-butan-2-yl-1-ethylsulfanylhepta-1,3,5-triene

C13H22S — CID 89281144

IUPAC(1E,3Z,5Z)-4-butan-2-yl-1-ethylsulfanylhepta-1,3,5-triene
SMILESC/C=C\C(=C/C=C/SCC)C(C)CC
InChIInChI=1S/C13H22S/c1-5-9-13(12(4)6-2)10-8-11-14-7-3/h5,8-12H,6-7H2,1-4H3/b9-5-,11-8+,13-10+
InChIKeyHWNVHUQIYDFBRH-CRCMZLTFSA-N
MW210.39 g/mol
LogP4.80
Rot. Bonds6

About (1E,3Z,5Z)-4-butan-2-yl-1-ethylsulfanylhepta-1,3,5-triene

(1E,3Z,5Z)-4-butan-2-yl-1-ethylsulfanylhepta-1,3,5-triene (PubChem CID 89281144) has the molecular formula C13H22S and a molecular weight of 210.39 g/mol. Its IUPAC name is (1E,3Z,5Z)-4-butan-2-yl-1-ethylsulfanylhepta-1,3,5-triene.

Molecular Properties

Compound Name(1E,3Z,5Z)-4-butan-2-yl-1-ethylsulfanylhepta-1,3,5-triene
PubChem CID89281144
Molecular FormulaC13H22S
Molecular Weight210.39 g/mol
Exact Mass210.14
IUPAC Name(1E,3Z,5Z)-4-butan-2-yl-1-ethylsulfanylhepta-1,3,5-triene
SMILESC/C=C\C(=C/C=C/SCC)C(C)CC
InChIInChI=1S/C13H22S/c1-5-9-13(12(4)6-2)10-8-11-14-7-3/h5,8-12H,6-7H2,1-4H3/b9-5-,11-8+,13-10+
InChIKeyHWNVHUQIYDFBRH-CRCMZLTFSA-N
XLogP4.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.39
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,3Z,5Z)-4-butan-2-yl-1-ethylsulfanylhepta-1,3,5-triene?
The IUPAC name of (1E,3Z,5Z)-4-butan-2-yl-1-ethylsulfanylhepta-1,3,5-triene (CID 89281144) is (1E,3Z,5Z)-4-butan-2-yl-1-ethylsulfanylhepta-1,3,5-triene.
What is the SMILES notation for (1E,3Z,5Z)-4-butan-2-yl-1-ethylsulfanylhepta-1,3,5-triene?
The canonical SMILES for (1E,3Z,5Z)-4-butan-2-yl-1-ethylsulfanylhepta-1,3,5-triene is C/C=C\C(=C/C=C/SCC)C(C)CC.
What is the InChIKey of (1E,3Z,5Z)-4-butan-2-yl-1-ethylsulfanylhepta-1,3,5-triene?
The InChIKey is HWNVHUQIYDFBRH-CRCMZLTFSA-N. The full InChI is InChI=1S/C13H22S/c1-5-9-13(12(4)6-2)10-8-11-14-7-3/h5,8-12H,6-7H2,1-4H3/b9-5-,11-8+,13-10+.
What are the key properties of (1E,3Z,5Z)-4-butan-2-yl-1-ethylsulfanylhepta-1,3,5-triene?
(1E,3Z,5Z)-4-butan-2-yl-1-ethylsulfanylhepta-1,3,5-triene has a molecular weight of 210.39 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z,5Z)-4-butan-2-yl-1-ethylsulfanylhepta-1,3,5-triene is sourced from PubChem (CID 89281144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).