[3-methyl-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate

C11H20O5S — CID 90823584

IUPAC[3-methyl-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate
SMILESCC(=CCOS(C)(=O)=O)COC1CCCCO1
InChIInChI=1S/C11H20O5S/c1-10(6-8-16-17(2,12)13)9-15-11-5-3-4-7-14-11/h6,11H,3-5,7-9H2,1-2H3
InChIKeyBGPLLDJRKFUYCX-UHFFFAOYSA-N
MW264.34 g/mol
LogP1.45
Rot. Bonds6

About [3-methyl-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate

[3-methyl-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate (PubChem CID 90823584) has the molecular formula C11H20O5S and a molecular weight of 264.34 g/mol. Its IUPAC name is [3-methyl-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate.

Molecular Properties

Compound Name[3-methyl-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate
PubChem CID90823584
Molecular FormulaC11H20O5S
Molecular Weight264.34 g/mol
Exact Mass264.10
IUPAC Name[3-methyl-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate
SMILESCC(=CCOS(C)(=O)=O)COC1CCCCO1
InChIInChI=1S/C11H20O5S/c1-10(6-8-16-17(2,12)13)9-15-11-5-3-4-7-14-11/h6,11H,3-5,7-9H2,1-2H3
InChIKeyBGPLLDJRKFUYCX-UHFFFAOYSA-N
XLogP1.45
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[(E)-3-methyl-4-(oxan-2-yloxy)but-2-enyl] acetate
CID 11096364
3-methyl-4-(oxan-2-yloxy)but-2-en-1-ol
CID 71330033
2-[(2Z)-2,6-dimethylhepta-2,5-dienoxy]oxane
CID 10775534
(2Z,6Z)-3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dien-1-ol
CID 122523167
(Z)-2-methyl-4-(oxan-2-yloxy)but-2-en-1-ol
CID 59748857
2-[(E)-7-iodo-2-methylhept-2-enoxy]oxane
CID 10958679
[(2E,6E)-3,7-dimethyl-8-(oxolan-2-yloxy)octa-2,6-dienyl] acetate
CID 118148188
[(2E,6Z)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl] acetate
CID 10469860
3,7,11-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-ol
CID 67848539
[(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl] 4-methylbenzenesulfonate
CID 11246822
2-[(E)-8,8-diiodo-2-methyloct-2-enoxy]oxane
CID 101499788
2-[2-[2-[2-[11-(oxan-2-yloxy)undecoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 142550860

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate?
The IUPAC name of [3-methyl-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate (CID 90823584) is [3-methyl-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate.
What is the SMILES notation for [3-methyl-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate?
The canonical SMILES for [3-methyl-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate is CC(=CCOS(C)(=O)=O)COC1CCCCO1.
What is the InChIKey of [3-methyl-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate?
The InChIKey is BGPLLDJRKFUYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O5S/c1-10(6-8-16-17(2,12)13)9-15-11-5-3-4-7-14-11/h6,11H,3-5,7-9H2,1-2H3.
What are the key properties of [3-methyl-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate?
[3-methyl-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate has a molecular weight of 264.34 g/mol, XLogP of 1.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate is sourced from PubChem (CID 90823584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).