3,7-dimethyl-5-(3-methylsulfonylpropoxy)oct-3-ene

C14H28O3S — CID 123516418

IUPAC3,7-dimethyl-5-(3-methylsulfonylpropoxy)oct-3-ene
SMILESCCC(C)=CC(CC(C)C)OCCCS(C)(=O)=O
InChIInChI=1S/C14H28O3S/c1-6-13(4)11-14(10-12(2)3)17-8-7-9-18(5,15)16/h11-12,14H,6-10H2,1-5H3
InChIKeyFLKBUBAXJQZBKA-UHFFFAOYSA-N
MW276.44 g/mol
LogP3.21
Rot. Bonds9

About 3,7-dimethyl-5-(3-methylsulfonylpropoxy)oct-3-ene

3,7-dimethyl-5-(3-methylsulfonylpropoxy)oct-3-ene (PubChem CID 123516418) has the molecular formula C14H28O3S and a molecular weight of 276.44 g/mol. Its IUPAC name is 3,7-dimethyl-5-(3-methylsulfonylpropoxy)oct-3-ene.

Molecular Properties

Compound Name3,7-dimethyl-5-(3-methylsulfonylpropoxy)oct-3-ene
PubChem CID123516418
Molecular FormulaC14H28O3S
Molecular Weight276.44 g/mol
Exact Mass276.18
IUPAC Name3,7-dimethyl-5-(3-methylsulfonylpropoxy)oct-3-ene
SMILESCCC(C)=CC(CC(C)C)OCCCS(C)(=O)=O
InChIInChI=1S/C14H28O3S/c1-6-13(4)11-14(10-12(2)3)17-8-7-9-18(5,15)16/h11-12,14H,6-10H2,1-5H3
InChIKeyFLKBUBAXJQZBKA-UHFFFAOYSA-N
XLogP3.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.44
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-ethyl-6-[(Z)-6-methoxyoct-4-en-3-yl]sulfonyl-2-methyloct-4-ene
CID 169844827
(2R,3R,6R)-2-(tert-butylsulfinylmethyl)-3-methyl-6-propyl-3,6-dihydro-2H-pyran
CID 101439979
3-[(4-Methylpentan-2-yl)oxy]-2,3-dihydro-1lambda6-thiophene-1,1-dione
CID 165494542

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-5-(3-methylsulfonylpropoxy)oct-3-ene?
The IUPAC name of 3,7-dimethyl-5-(3-methylsulfonylpropoxy)oct-3-ene (CID 123516418) is 3,7-dimethyl-5-(3-methylsulfonylpropoxy)oct-3-ene.
What is the SMILES notation for 3,7-dimethyl-5-(3-methylsulfonylpropoxy)oct-3-ene?
The canonical SMILES for 3,7-dimethyl-5-(3-methylsulfonylpropoxy)oct-3-ene is CCC(C)=CC(CC(C)C)OCCCS(C)(=O)=O.
What is the InChIKey of 3,7-dimethyl-5-(3-methylsulfonylpropoxy)oct-3-ene?
The InChIKey is FLKBUBAXJQZBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O3S/c1-6-13(4)11-14(10-12(2)3)17-8-7-9-18(5,15)16/h11-12,14H,6-10H2,1-5H3.
What are the key properties of 3,7-dimethyl-5-(3-methylsulfonylpropoxy)oct-3-ene?
3,7-dimethyl-5-(3-methylsulfonylpropoxy)oct-3-ene has a molecular weight of 276.44 g/mol, XLogP of 3.21, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-5-(3-methylsulfonylpropoxy)oct-3-ene is sourced from PubChem (CID 123516418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).