(5-cyclohexyl-3-methylpent-3-enyl) methanesulfonate

C13H24O3S — CID 54496519

IUPAC(5-cyclohexyl-3-methylpent-3-enyl) methanesulfonate
SMILESCC(=CCC1CCCCC1)CCOS(C)(=O)=O
InChIInChI=1S/C13H24O3S/c1-12(10-11-16-17(2,14)15)8-9-13-6-4-3-5-7-13/h8,13H,3-7,9-11H2,1-2H3
InChIKeyXZMLCKQEMFSHJT-UHFFFAOYSA-N
MW260.40 g/mol
LogP3.27
Rot. Bonds6

About (5-cyclohexyl-3-methylpent-3-enyl) methanesulfonate

(5-cyclohexyl-3-methylpent-3-enyl) methanesulfonate (PubChem CID 54496519) has the molecular formula C13H24O3S and a molecular weight of 260.40 g/mol. Its IUPAC name is (5-cyclohexyl-3-methylpent-3-enyl) methanesulfonate.

Molecular Properties

Compound Name(5-cyclohexyl-3-methylpent-3-enyl) methanesulfonate
PubChem CID54496519
Molecular FormulaC13H24O3S
Molecular Weight260.40 g/mol
Exact Mass260.14
IUPAC Name(5-cyclohexyl-3-methylpent-3-enyl) methanesulfonate
SMILESCC(=CCC1CCCCC1)CCOS(C)(=O)=O
InChIInChI=1S/C13H24O3S/c1-12(10-11-16-17(2,14)15)8-9-13-6-4-3-5-7-13/h8,13H,3-7,9-11H2,1-2H3
InChIKeyXZMLCKQEMFSHJT-UHFFFAOYSA-N
XLogP3.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 53.27
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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Related Compounds

2-(4-Methylcyclohex-3-en-1-yl)propyl methanesulfonate
CID 134846005
[(E)-4-cyclohexyl-2-methylidenebut-3-enyl] methanesulfonate
CID 10332083
(S)-3,7-dimethyloct-6-en-1-yl methanesulfonate
CID 12016919
3,7-Dimethyloct-6-en-1-yl methanesulfonate
CID 13686935
[(Z)-5-cyclohexyl-3-methylpent-3-enyl] methanesulfonate
CID 20276083
[(E)-3-cyclohexylprop-2-enyl] methanesulfonate
CID 23317582
(2-Ethylcyclohex-2-en-1-yl)methyl methanesulfonate
CID 45095333
(5-Cyclohexyl-3,4-dimethylpent-3-enyl) methanesulfonate
CID 53868308
8-Cyclohexyloct-5-enyl methanesulfonate
CID 54040425
3-Cyclohexylprop-2-enyl methanesulfonate
CID 54376128
2-Isopropenyl-5-methyl-4-hexen-1-yl methanesulfonate
CID 86626446
(2-Methylcyclohex-2-en-1-yl)methyl methanesulfonate
CID 88007296

Frequently Asked Questions

What is the IUPAC name of (5-cyclohexyl-3-methylpent-3-enyl) methanesulfonate?
The IUPAC name of (5-cyclohexyl-3-methylpent-3-enyl) methanesulfonate (CID 54496519) is (5-cyclohexyl-3-methylpent-3-enyl) methanesulfonate.
What is the SMILES notation for (5-cyclohexyl-3-methylpent-3-enyl) methanesulfonate?
The canonical SMILES for (5-cyclohexyl-3-methylpent-3-enyl) methanesulfonate is CC(=CCC1CCCCC1)CCOS(C)(=O)=O.
What is the InChIKey of (5-cyclohexyl-3-methylpent-3-enyl) methanesulfonate?
The InChIKey is XZMLCKQEMFSHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3S/c1-12(10-11-16-17(2,14)15)8-9-13-6-4-3-5-7-13/h8,13H,3-7,9-11H2,1-2H3.
What are the key properties of (5-cyclohexyl-3-methylpent-3-enyl) methanesulfonate?
(5-cyclohexyl-3-methylpent-3-enyl) methanesulfonate has a molecular weight of 260.40 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyclohexyl-3-methylpent-3-enyl) methanesulfonate is sourced from PubChem (CID 54496519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).