(E)-5-butylsulfonylundec-4-en-6-one

C15H28O3S — CID 59117740

IUPAC(E)-5-butylsulfonylundec-4-en-6-one
SMILESCCC/C=C(\C(=O)CCCCC)S(=O)(=O)CCCC
InChIInChI=1S/C15H28O3S/c1-4-7-10-11-14(16)15(12-8-5-2)19(17,18)13-9-6-3/h12H,4-11,13H2,1-3H3/b15-12+
InChIKeyAMLCMLPFVOTBGL-NTCAYCPXSA-N
MW288.45 g/mol
LogP4.03
Rot. Bonds11

About (E)-5-butylsulfonylundec-4-en-6-one

(E)-5-butylsulfonylundec-4-en-6-one (PubChem CID 59117740) has the molecular formula C15H28O3S and a molecular weight of 288.45 g/mol. Its IUPAC name is (E)-5-butylsulfonylundec-4-en-6-one.

Molecular Properties

Compound Name(E)-5-butylsulfonylundec-4-en-6-one
PubChem CID59117740
Molecular FormulaC15H28O3S
Molecular Weight288.45 g/mol
Exact Mass288.18
IUPAC Name(E)-5-butylsulfonylundec-4-en-6-one
SMILESCCC/C=C(\C(=O)CCCCC)S(=O)(=O)CCCC
InChIInChI=1S/C15H28O3S/c1-4-7-10-11-14(16)15(12-8-5-2)19(17,18)13-9-6-3/h12H,4-11,13H2,1-3H3/b15-12+
InChIKeyAMLCMLPFVOTBGL-NTCAYCPXSA-N
XLogP4.03
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.45
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-5-butylsulfonylundec-4-en-6-one?
The IUPAC name of (E)-5-butylsulfonylundec-4-en-6-one (CID 59117740) is (E)-5-butylsulfonylundec-4-en-6-one.
What is the SMILES notation for (E)-5-butylsulfonylundec-4-en-6-one?
The canonical SMILES for (E)-5-butylsulfonylundec-4-en-6-one is CCC/C=C(\C(=O)CCCCC)S(=O)(=O)CCCC.
What is the InChIKey of (E)-5-butylsulfonylundec-4-en-6-one?
The InChIKey is AMLCMLPFVOTBGL-NTCAYCPXSA-N. The full InChI is InChI=1S/C15H28O3S/c1-4-7-10-11-14(16)15(12-8-5-2)19(17,18)13-9-6-3/h12H,4-11,13H2,1-3H3/b15-12+.
What are the key properties of (E)-5-butylsulfonylundec-4-en-6-one?
(E)-5-butylsulfonylundec-4-en-6-one has a molecular weight of 288.45 g/mol, XLogP of 4.03, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-butylsulfonylundec-4-en-6-one is sourced from PubChem (CID 59117740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).