[(3S)-3,7-dimethyloct-6-enyl] methanesulfonate

C11H22O3S — CID 12016919

IUPAC[(3S)-3,7-dimethyloct-6-enyl] methanesulfonate
SMILESCC(C)=CCC[C@H](C)CCOS(C)(=O)=O
InChIInChI=1S/C11H22O3S/c1-10(2)6-5-7-11(3)8-9-14-15(4,12)13/h6,11H,5,7-9H2,1-4H3/t11-/m0/s1
InChIKeyREOTWSUDNJILTP-NSHDSACASA-N
MW234.36 g/mol
LogP2.74
Rot. Bonds7

About [(3S)-3,7-dimethyloct-6-enyl] methanesulfonate

[(3S)-3,7-dimethyloct-6-enyl] methanesulfonate (PubChem CID 12016919) has the molecular formula C11H22O3S and a molecular weight of 234.36 g/mol. Its IUPAC name is [(3S)-3,7-dimethyloct-6-enyl] methanesulfonate.

Molecular Properties

Compound Name[(3S)-3,7-dimethyloct-6-enyl] methanesulfonate
PubChem CID12016919
Molecular FormulaC11H22O3S
Molecular Weight234.36 g/mol
Exact Mass234.13
IUPAC Name[(3S)-3,7-dimethyloct-6-enyl] methanesulfonate
SMILESCC(C)=CCC[C@H](C)CCOS(C)(=O)=O
InChIInChI=1S/C11H22O3S/c1-10(2)6-5-7-11(3)8-9-14-15(4,12)13/h6,11H,5,7-9H2,1-4H3/t11-/m0/s1
InChIKeyREOTWSUDNJILTP-NSHDSACASA-N
XLogP2.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3,7-dimethyloct-6-enyl] methanesulfonate?
The IUPAC name of [(3S)-3,7-dimethyloct-6-enyl] methanesulfonate (CID 12016919) is [(3S)-3,7-dimethyloct-6-enyl] methanesulfonate.
What is the SMILES notation for [(3S)-3,7-dimethyloct-6-enyl] methanesulfonate?
The canonical SMILES for [(3S)-3,7-dimethyloct-6-enyl] methanesulfonate is CC(C)=CCC[C@H](C)CCOS(C)(=O)=O.
What is the InChIKey of [(3S)-3,7-dimethyloct-6-enyl] methanesulfonate?
The InChIKey is REOTWSUDNJILTP-NSHDSACASA-N. The full InChI is InChI=1S/C11H22O3S/c1-10(2)6-5-7-11(3)8-9-14-15(4,12)13/h6,11H,5,7-9H2,1-4H3/t11-/m0/s1.
What are the key properties of [(3S)-3,7-dimethyloct-6-enyl] methanesulfonate?
[(3S)-3,7-dimethyloct-6-enyl] methanesulfonate has a molecular weight of 234.36 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3,7-dimethyloct-6-enyl] methanesulfonate is sourced from PubChem (CID 12016919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).