[(E,3S)-3-tert-butylhex-4-enyl] methanesulfonate

C11H22O3S — CID 125475542

IUPAC[(E,3S)-3-tert-butylhex-4-enyl] methanesulfonate
SMILESC/C=C/[C@H](CCOS(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C11H22O3S/c1-6-7-10(11(2,3)4)8-9-14-15(5,12)13/h6-7,10H,8-9H2,1-5H3/b7-6+/t10-/m1/s1
InChIKeyMYEAVMHLEPKVQP-VQCYPWCPSA-N
MW234.36 g/mol
LogP2.59
Rot. Bonds5

About [(E,3S)-3-tert-butylhex-4-enyl] methanesulfonate

[(E,3S)-3-tert-butylhex-4-enyl] methanesulfonate (PubChem CID 125475542) has the molecular formula C11H22O3S and a molecular weight of 234.36 g/mol. Its IUPAC name is [(E,3S)-3-tert-butylhex-4-enyl] methanesulfonate.

Molecular Properties

Compound Name[(E,3S)-3-tert-butylhex-4-enyl] methanesulfonate
PubChem CID125475542
Molecular FormulaC11H22O3S
Molecular Weight234.36 g/mol
Exact Mass234.13
IUPAC Name[(E,3S)-3-tert-butylhex-4-enyl] methanesulfonate
SMILESC/C=C/[C@H](CCOS(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C11H22O3S/c1-6-7-10(11(2,3)4)8-9-14-15(5,12)13/h6-7,10H,8-9H2,1-5H3/b7-6+/t10-/m1/s1
InChIKeyMYEAVMHLEPKVQP-VQCYPWCPSA-N
XLogP2.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 52.59
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 [(E,3S)-3-tert-butylhex-4-enyl] methanesulfonate?
The IUPAC name of [(E,3S)-3-tert-butylhex-4-enyl] methanesulfonate (CID 125475542) is [(E,3S)-3-tert-butylhex-4-enyl] methanesulfonate.
What is the SMILES notation for [(E,3S)-3-tert-butylhex-4-enyl] methanesulfonate?
The canonical SMILES for [(E,3S)-3-tert-butylhex-4-enyl] methanesulfonate is C/C=C/[C@H](CCOS(C)(=O)=O)C(C)(C)C.
What is the InChIKey of [(E,3S)-3-tert-butylhex-4-enyl] methanesulfonate?
The InChIKey is MYEAVMHLEPKVQP-VQCYPWCPSA-N. The full InChI is InChI=1S/C11H22O3S/c1-6-7-10(11(2,3)4)8-9-14-15(5,12)13/h6-7,10H,8-9H2,1-5H3/b7-6+/t10-/m1/s1.
What are the key properties of [(E,3S)-3-tert-butylhex-4-enyl] methanesulfonate?
[(E,3S)-3-tert-butylhex-4-enyl] methanesulfonate has a molecular weight of 234.36 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3S)-3-tert-butylhex-4-enyl] methanesulfonate is sourced from PubChem (CID 125475542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).