(3Z,5Z,8E)-10-ethylsulfonyl-4-(3-fluoro-2-methylpropyl)deca-1,3,5,8-tetraene

C16H25FO2S — CID 129313854

IUPAC(3Z,5Z,8E)-10-ethylsulfonyl-4-(3-fluoro-2-methylpropyl)deca-1,3,5,8-tetraene
SMILESC=C/C=C(\C=C/C/C=C/CS(=O)(=O)CC)CC(C)CF
InChIInChI=1S/C16H25FO2S/c1-4-10-16(13-15(3)14-17)11-8-6-7-9-12-20(18,19)5-2/h4,7-11,15H,1,5-6,12-14H2,2-3H3/b9-7+,11-8-,16-10+
InChIKeyRGQDDNOWRDTUME-FNLOEUOQSA-N
MW300.44 g/mol
LogP4.03
Rot. Bonds10

About (3Z,5Z,8E)-10-ethylsulfonyl-4-(3-fluoro-2-methylpropyl)deca-1,3,5,8-tetraene

(3Z,5Z,8E)-10-ethylsulfonyl-4-(3-fluoro-2-methylpropyl)deca-1,3,5,8-tetraene (PubChem CID 129313854) has the molecular formula C16H25FO2S and a molecular weight of 300.44 g/mol. Its IUPAC name is (3Z,5Z,8E)-10-ethylsulfonyl-4-(3-fluoro-2-methylpropyl)deca-1,3,5,8-tetraene.

Molecular Properties

Compound Name(3Z,5Z,8E)-10-ethylsulfonyl-4-(3-fluoro-2-methylpropyl)deca-1,3,5,8-tetraene
PubChem CID129313854
Molecular FormulaC16H25FO2S
Molecular Weight300.44 g/mol
Exact Mass300.16
IUPAC Name(3Z,5Z,8E)-10-ethylsulfonyl-4-(3-fluoro-2-methylpropyl)deca-1,3,5,8-tetraene
SMILESC=C/C=C(\C=C/C/C=C/CS(=O)(=O)CC)CC(C)CF
InChIInChI=1S/C16H25FO2S/c1-4-10-16(13-15(3)14-17)11-8-6-7-9-12-20(18,19)5-2/h4,7-11,15H,1,5-6,12-14H2,2-3H3/b9-7+,11-8-,16-10+
InChIKeyRGQDDNOWRDTUME-FNLOEUOQSA-N
XLogP4.03
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5Z,8E)-10-ethylsulfonyl-4-(3-fluoro-2-methylpropyl)deca-1,3,5,8-tetraene?
The IUPAC name of (3Z,5Z,8E)-10-ethylsulfonyl-4-(3-fluoro-2-methylpropyl)deca-1,3,5,8-tetraene (CID 129313854) is (3Z,5Z,8E)-10-ethylsulfonyl-4-(3-fluoro-2-methylpropyl)deca-1,3,5,8-tetraene.
What is the SMILES notation for (3Z,5Z,8E)-10-ethylsulfonyl-4-(3-fluoro-2-methylpropyl)deca-1,3,5,8-tetraene?
The canonical SMILES for (3Z,5Z,8E)-10-ethylsulfonyl-4-(3-fluoro-2-methylpropyl)deca-1,3,5,8-tetraene is C=C/C=C(\C=C/C/C=C/CS(=O)(=O)CC)CC(C)CF.
What is the InChIKey of (3Z,5Z,8E)-10-ethylsulfonyl-4-(3-fluoro-2-methylpropyl)deca-1,3,5,8-tetraene?
The InChIKey is RGQDDNOWRDTUME-FNLOEUOQSA-N. The full InChI is InChI=1S/C16H25FO2S/c1-4-10-16(13-15(3)14-17)11-8-6-7-9-12-20(18,19)5-2/h4,7-11,15H,1,5-6,12-14H2,2-3H3/b9-7+,11-8-,16-10+.
What are the key properties of (3Z,5Z,8E)-10-ethylsulfonyl-4-(3-fluoro-2-methylpropyl)deca-1,3,5,8-tetraene?
(3Z,5Z,8E)-10-ethylsulfonyl-4-(3-fluoro-2-methylpropyl)deca-1,3,5,8-tetraene has a molecular weight of 300.44 g/mol, XLogP of 4.03, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z,8E)-10-ethylsulfonyl-4-(3-fluoro-2-methylpropyl)deca-1,3,5,8-tetraene is sourced from PubChem (CID 129313854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).