(6E,8E)-2,6-dimethyl-10-pentylsulfonylundeca-2,6,8-triene

C18H32O2S — CID 88827398

IUPAC(6E,8E)-2,6-dimethyl-10-pentylsulfonylundeca-2,6,8-triene
SMILESCCCCCS(=O)(=O)C(C)/C=C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C18H32O2S/c1-6-7-8-15-21(19,20)18(5)14-10-13-17(4)12-9-11-16(2)3/h10-11,13-14,18H,6-9,12,15H2,1-5H3/b14-10+,17-13+
InChIKeySMHIDSBFMSYTGL-JTOAUJHISA-N
MW312.52 g/mol
LogP5.23
Rot. Bonds10

About (6E,8E)-2,6-dimethyl-10-pentylsulfonylundeca-2,6,8-triene

(6E,8E)-2,6-dimethyl-10-pentylsulfonylundeca-2,6,8-triene (PubChem CID 88827398) has the molecular formula C18H32O2S and a molecular weight of 312.52 g/mol. Its IUPAC name is (6E,8E)-2,6-dimethyl-10-pentylsulfonylundeca-2,6,8-triene.

Molecular Properties

Compound Name(6E,8E)-2,6-dimethyl-10-pentylsulfonylundeca-2,6,8-triene
PubChem CID88827398
Molecular FormulaC18H32O2S
Molecular Weight312.52 g/mol
Exact Mass312.21
IUPAC Name(6E,8E)-2,6-dimethyl-10-pentylsulfonylundeca-2,6,8-triene
SMILESCCCCCS(=O)(=O)C(C)/C=C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C18H32O2S/c1-6-7-8-15-21(19,20)18(5)14-10-13-17(4)12-9-11-16(2)3/h10-11,13-14,18H,6-9,12,15H2,1-5H3/b14-10+,17-13+
InChIKeySMHIDSBFMSYTGL-JTOAUJHISA-N
XLogP5.23
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.52
LogP ≤ 55.23
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6E,8E)-2,6-dimethyl-10-pentylsulfonylundeca-2,6,8-triene?
The IUPAC name of (6E,8E)-2,6-dimethyl-10-pentylsulfonylundeca-2,6,8-triene (CID 88827398) is (6E,8E)-2,6-dimethyl-10-pentylsulfonylundeca-2,6,8-triene.
What is the SMILES notation for (6E,8E)-2,6-dimethyl-10-pentylsulfonylundeca-2,6,8-triene?
The canonical SMILES for (6E,8E)-2,6-dimethyl-10-pentylsulfonylundeca-2,6,8-triene is CCCCCS(=O)(=O)C(C)/C=C/C=C(\C)CCC=C(C)C.
What is the InChIKey of (6E,8E)-2,6-dimethyl-10-pentylsulfonylundeca-2,6,8-triene?
The InChIKey is SMHIDSBFMSYTGL-JTOAUJHISA-N. The full InChI is InChI=1S/C18H32O2S/c1-6-7-8-15-21(19,20)18(5)14-10-13-17(4)12-9-11-16(2)3/h10-11,13-14,18H,6-9,12,15H2,1-5H3/b14-10+,17-13+.
What are the key properties of (6E,8E)-2,6-dimethyl-10-pentylsulfonylundeca-2,6,8-triene?
(6E,8E)-2,6-dimethyl-10-pentylsulfonylundeca-2,6,8-triene has a molecular weight of 312.52 g/mol, XLogP of 5.23, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,8E)-2,6-dimethyl-10-pentylsulfonylundeca-2,6,8-triene is sourced from PubChem (CID 88827398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).