methyl [1-(4-octylphenoxy)-4-oxohex-5-en-2-yl]oxymethoxymethanesulfonate

C23H36O7S — CID 161491237

IUPACmethyl [1-(4-octylphenoxy)-4-oxohex-5-en-2-yl]oxymethoxymethanesulfonate
SMILESC=CC(=O)CC(COc1ccc(CCCCCCCC)cc1)OCOCS(=O)(=O)OC
InChIInChI=1S/C23H36O7S/c1-4-6-7-8-9-10-11-20-12-14-22(15-13-20)29-17-23(16-21(24)5-2)30-18-28-19-31(25,26)27-3/h5,12-15,23H,2,4,6-11,16-19H2,1,3H3
InChIKeyANGARYOPPOORTN-UHFFFAOYSA-N
MW456.60 g/mol
LogP4.41
Rot. Bonds19

About methyl [1-(4-octylphenoxy)-4-oxohex-5-en-2-yl]oxymethoxymethanesulfonate

methyl [1-(4-octylphenoxy)-4-oxohex-5-en-2-yl]oxymethoxymethanesulfonate (PubChem CID 161491237) has the molecular formula C23H36O7S and a molecular weight of 456.60 g/mol. Its IUPAC name is methyl [1-(4-octylphenoxy)-4-oxohex-5-en-2-yl]oxymethoxymethanesulfonate.

Molecular Properties

Compound Namemethyl [1-(4-octylphenoxy)-4-oxohex-5-en-2-yl]oxymethoxymethanesulfonate
PubChem CID161491237
Molecular FormulaC23H36O7S
Molecular Weight456.60 g/mol
Exact Mass456.22
IUPAC Namemethyl [1-(4-octylphenoxy)-4-oxohex-5-en-2-yl]oxymethoxymethanesulfonate
SMILESC=CC(=O)CC(COc1ccc(CCCCCCCC)cc1)OCOCS(=O)(=O)OC
InChIInChI=1S/C23H36O7S/c1-4-6-7-8-9-10-11-20-12-14-22(15-13-20)29-17-23(16-21(24)5-2)30-18-28-19-31(25,26)27-3/h5,12-15,23H,2,4,6-11,16-19H2,1,3H3
InChIKeyANGARYOPPOORTN-UHFFFAOYSA-N
XLogP4.41
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.60
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl [1-(4-butylphenoxy)-4-oxohex-5-en-2-yl]oxymethoxymethanesulfonate
CID 161491235
amino [1-(4-octylphenoxy)-3-prop-2-enoxypropan-2-yl]oxymethoxymethanesulfonate;butane-1,4-diol
CID 90835853
1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;1-hexyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;methane;1-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]-4-nonylbenzene;1-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]-4-octylbenzene
CID 158921135
CID 58827406
CID 58827406
1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene
CID 20764741
butane-1,4-diol;1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;(2-hydroxyethylamino) methanesulfonate
CID 91420334
amino [1-(4-nonylphenoxy)-3-prop-2-enoxypropan-2-yl]oxyphosphanyl sulfate
CID 91386682
1-butyl-4-[2-(2-methoxyethoxy)-3-prop-2-enoxypropoxy]benzene
CID 89345176
[3-[4-[2-(4-pentylphenyl)ethynyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate
CID 122417131
2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 100992588
N-[2-(4-nonylphenoxy)ethyl]prop-2-enamide
CID 134245011
3-decoxy-2-[2-(4-decylphenoxy)ethoxy]propan-1-ol
CID 67744686

Frequently Asked Questions

What is the IUPAC name of methyl [1-(4-octylphenoxy)-4-oxohex-5-en-2-yl]oxymethoxymethanesulfonate?
The IUPAC name of methyl [1-(4-octylphenoxy)-4-oxohex-5-en-2-yl]oxymethoxymethanesulfonate (CID 161491237) is methyl [1-(4-octylphenoxy)-4-oxohex-5-en-2-yl]oxymethoxymethanesulfonate.
What is the SMILES notation for methyl [1-(4-octylphenoxy)-4-oxohex-5-en-2-yl]oxymethoxymethanesulfonate?
The canonical SMILES for methyl [1-(4-octylphenoxy)-4-oxohex-5-en-2-yl]oxymethoxymethanesulfonate is C=CC(=O)CC(COc1ccc(CCCCCCCC)cc1)OCOCS(=O)(=O)OC.
What is the InChIKey of methyl [1-(4-octylphenoxy)-4-oxohex-5-en-2-yl]oxymethoxymethanesulfonate?
The InChIKey is ANGARYOPPOORTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O7S/c1-4-6-7-8-9-10-11-20-12-14-22(15-13-20)29-17-23(16-21(24)5-2)30-18-28-19-31(25,26)27-3/h5,12-15,23H,2,4,6-11,16-19H2,1,3H3.
What are the key properties of methyl [1-(4-octylphenoxy)-4-oxohex-5-en-2-yl]oxymethoxymethanesulfonate?
methyl [1-(4-octylphenoxy)-4-oxohex-5-en-2-yl]oxymethoxymethanesulfonate has a molecular weight of 456.60 g/mol, XLogP of 4.41, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [1-(4-octylphenoxy)-4-oxohex-5-en-2-yl]oxymethoxymethanesulfonate is sourced from PubChem (CID 161491237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).