5,7-dimethyl-2-methylsulfonylnona-2,3,4,7-tetraene

C12H18O2S — CID 123699557

IUPAC5,7-dimethyl-2-methylsulfonylnona-2,3,4,7-tetraene
SMILESCC=C(C)CC(C)=C=C=C(C)S(C)(=O)=O
InChIInChI=1S/C12H18O2S/c1-6-10(2)9-11(3)7-8-12(4)15(5,13)14/h6H,9H2,1-5H3/b10-6?,12-11+
InChIKeyBPSDMENERSEKTR-IAFLQIKTSA-N
MW226.34 g/mol
LogP2.99
Rot. Bonds3

About 5,7-dimethyl-2-methylsulfonylnona-2,3,4,7-tetraene

5,7-dimethyl-2-methylsulfonylnona-2,3,4,7-tetraene (PubChem CID 123699557) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is 5,7-dimethyl-2-methylsulfonylnona-2,3,4,7-tetraene.

Molecular Properties

Compound Name5,7-dimethyl-2-methylsulfonylnona-2,3,4,7-tetraene
PubChem CID123699557
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name5,7-dimethyl-2-methylsulfonylnona-2,3,4,7-tetraene
SMILESCC=C(C)CC(C)=C=C=C(C)S(C)(=O)=O
InChIInChI=1S/C12H18O2S/c1-6-10(2)9-11(3)7-8-12(4)15(5,13)14/h6H,9H2,1-5H3/b10-6?,12-11+
InChIKeyBPSDMENERSEKTR-IAFLQIKTSA-N
XLogP2.99
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Thiophene, 2,5-dihydro-3-(4-methyl-3-penten-1-yl)-, 1,1-dioxide
CID 74963
(E)-2-(3,7-Dimethyl-2,6-octadienyl)-2,5-dihydro-3-methyl-thiophene 1,1-Dioxide
CID 10061907
3,4-Dimethyl-2-prop-2-enyl-2,5-dihydrothiophene 1,1-dioxide
CID 6420227
(3S)-3-tert-butylsulfonylcyclopentene
CID 102116147
(E,4S)-4-tert-butylsulfonylpent-2-ene
CID 138969022
Geranyl sulfone
CID 10131962
Farnesyl sulfone
CID 53959402
1-(3,7-Dimethylocta-2,6-dienylsulfonyl)-3,7-dimethylocta-2,6-diene
CID 54194387
(2E)-3,7-dimethyl-1-methylsulfonylocta-2,6-diene
CID 56942406
3-(4,8-Dimethylnona-3,7-dien-1-yl)-2,5-dihydro-1H-1lambda~6~-thiophene-1,1-dione
CID 71337813
Geranyl sulfonamide
CID 140114859
(E,E)-(3,7,11-Trimethyl-2,6,10-dodecatrienyl) (trifluoromethyl)sulfone
CID 10914716

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-2-methylsulfonylnona-2,3,4,7-tetraene?
The IUPAC name of 5,7-dimethyl-2-methylsulfonylnona-2,3,4,7-tetraene (CID 123699557) is 5,7-dimethyl-2-methylsulfonylnona-2,3,4,7-tetraene.
What is the SMILES notation for 5,7-dimethyl-2-methylsulfonylnona-2,3,4,7-tetraene?
The canonical SMILES for 5,7-dimethyl-2-methylsulfonylnona-2,3,4,7-tetraene is CC=C(C)CC(C)=C=C=C(C)S(C)(=O)=O.
What is the InChIKey of 5,7-dimethyl-2-methylsulfonylnona-2,3,4,7-tetraene?
The InChIKey is BPSDMENERSEKTR-IAFLQIKTSA-N. The full InChI is InChI=1S/C12H18O2S/c1-6-10(2)9-11(3)7-8-12(4)15(5,13)14/h6H,9H2,1-5H3/b10-6?,12-11+.
What are the key properties of 5,7-dimethyl-2-methylsulfonylnona-2,3,4,7-tetraene?
5,7-dimethyl-2-methylsulfonylnona-2,3,4,7-tetraene has a molecular weight of 226.34 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-2-methylsulfonylnona-2,3,4,7-tetraene is sourced from PubChem (CID 123699557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).