[(E)-4-cyclohexyl-2-methylidenebut-3-enyl] methanesulfonate

C12H20O3S — CID 10332083

IUPAC[(E)-4-cyclohexyl-2-methylidenebut-3-enyl] methanesulfonate
SMILESC=C(/C=C/C1CCCCC1)COS(C)(=O)=O
InChIInChI=1S/C12H20O3S/c1-11(10-15-16(2,13)14)8-9-12-6-4-3-5-7-12/h8-9,12H,1,3-7,10H2,2H3/b9-8+
InChIKeyDLNLAVOERSFPKS-CMDGGOBGSA-N
MW244.36 g/mol
LogP2.66
Rot. Bonds5

About [(E)-4-cyclohexyl-2-methylidenebut-3-enyl] methanesulfonate

[(E)-4-cyclohexyl-2-methylidenebut-3-enyl] methanesulfonate (PubChem CID 10332083) has the molecular formula C12H20O3S and a molecular weight of 244.36 g/mol. Its IUPAC name is [(E)-4-cyclohexyl-2-methylidenebut-3-enyl] methanesulfonate.

Molecular Properties

Compound Name[(E)-4-cyclohexyl-2-methylidenebut-3-enyl] methanesulfonate
PubChem CID10332083
Molecular FormulaC12H20O3S
Molecular Weight244.36 g/mol
Exact Mass244.11
IUPAC Name[(E)-4-cyclohexyl-2-methylidenebut-3-enyl] methanesulfonate
SMILESC=C(/C=C/C1CCCCC1)COS(C)(=O)=O
InChIInChI=1S/C12H20O3S/c1-11(10-15-16(2,13)14)8-9-12-6-4-3-5-7-12/h8-9,12H,1,3-7,10H2,2H3/b9-8+
InChIKeyDLNLAVOERSFPKS-CMDGGOBGSA-N
XLogP2.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-4-cyclohexyl-2-methylidenebut-3-enyl] methanesulfonate?
The IUPAC name of [(E)-4-cyclohexyl-2-methylidenebut-3-enyl] methanesulfonate (CID 10332083) is [(E)-4-cyclohexyl-2-methylidenebut-3-enyl] methanesulfonate.
What is the SMILES notation for [(E)-4-cyclohexyl-2-methylidenebut-3-enyl] methanesulfonate?
The canonical SMILES for [(E)-4-cyclohexyl-2-methylidenebut-3-enyl] methanesulfonate is C=C(/C=C/C1CCCCC1)COS(C)(=O)=O.
What is the InChIKey of [(E)-4-cyclohexyl-2-methylidenebut-3-enyl] methanesulfonate?
The InChIKey is DLNLAVOERSFPKS-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H20O3S/c1-11(10-15-16(2,13)14)8-9-12-6-4-3-5-7-12/h8-9,12H,1,3-7,10H2,2H3/b9-8+.
What are the key properties of [(E)-4-cyclohexyl-2-methylidenebut-3-enyl] methanesulfonate?
[(E)-4-cyclohexyl-2-methylidenebut-3-enyl] methanesulfonate has a molecular weight of 244.36 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-cyclohexyl-2-methylidenebut-3-enyl] methanesulfonate is sourced from PubChem (CID 10332083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).