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

C19H28O7S — CID 161491235

IUPACmethyl [1-(4-butylphenoxy)-4-oxohex-5-en-2-yl]oxymethoxymethanesulfonate
SMILESC=CC(=O)CC(COc1ccc(CCCC)cc1)OCOCS(=O)(=O)OC
InChIInChI=1S/C19H28O7S/c1-4-6-7-16-8-10-18(11-9-16)25-13-19(12-17(20)5-2)26-14-24-15-27(21,22)23-3/h5,8-11,19H,2,4,6-7,12-15H2,1,3H3
InChIKeyCAVFBSLGHLUMPK-UHFFFAOYSA-N
MW400.49 g/mol
LogP2.85
Rot. Bonds15

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

methyl [1-(4-butylphenoxy)-4-oxohex-5-en-2-yl]oxymethoxymethanesulfonate (PubChem CID 161491235) has the molecular formula C19H28O7S and a molecular weight of 400.49 g/mol. Its IUPAC name is methyl [1-(4-butylphenoxy)-4-oxohex-5-en-2-yl]oxymethoxymethanesulfonate.

Molecular Properties

Compound Namemethyl [1-(4-butylphenoxy)-4-oxohex-5-en-2-yl]oxymethoxymethanesulfonate
PubChem CID161491235
Molecular FormulaC19H28O7S
Molecular Weight400.49 g/mol
Exact Mass400.16
IUPAC Namemethyl [1-(4-butylphenoxy)-4-oxohex-5-en-2-yl]oxymethoxymethanesulfonate
SMILESC=CC(=O)CC(COc1ccc(CCCC)cc1)OCOCS(=O)(=O)OC
InChIInChI=1S/C19H28O7S/c1-4-6-7-16-8-10-18(11-9-16)25-13-19(12-17(20)5-2)26-14-24-15-27(21,22)23-3/h5,8-11,19H,2,4,6-7,12-15H2,1,3H3
InChIKeyCAVFBSLGHLUMPK-UHFFFAOYSA-N
XLogP2.85
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 52.85
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-octylphenoxy)-4-oxohex-5-en-2-yl]oxymethoxymethanesulfonate
CID 161491237
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
CID 20764741
butane-1,4-diol;1-butyl-4-[2-(methoxymethoxy)-3-prop-2-enoxypropoxy]benzene;(2-hydroxyethylamino) methanesulfonate
CID 91420334
1-butyl-4-[2-(2-methoxyethoxy)-3-prop-2-enoxypropoxy]benzene
CID 89345176
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
(4-butylphenyl) prop-2-enoate
CID 23635599
1,3-bis(4-butylphenoxy)propan-2-ol
CID 142296403
[3-[4-[2-(4-pentylphenyl)ethynyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate
CID 122417131
amino [1-(4-nonylphenoxy)-3-prop-2-enoxypropan-2-yl]oxyphosphanyl sulfate
CID 91386682
methyl 2-acetamido-3-(4-butylphenoxy)propanoate
CID 115492132

Frequently Asked Questions

What is the IUPAC name of methyl [1-(4-butylphenoxy)-4-oxohex-5-en-2-yl]oxymethoxymethanesulfonate?
The IUPAC name of methyl [1-(4-butylphenoxy)-4-oxohex-5-en-2-yl]oxymethoxymethanesulfonate (CID 161491235) is methyl [1-(4-butylphenoxy)-4-oxohex-5-en-2-yl]oxymethoxymethanesulfonate.
What is the SMILES notation for methyl [1-(4-butylphenoxy)-4-oxohex-5-en-2-yl]oxymethoxymethanesulfonate?
The canonical SMILES for methyl [1-(4-butylphenoxy)-4-oxohex-5-en-2-yl]oxymethoxymethanesulfonate is C=CC(=O)CC(COc1ccc(CCCC)cc1)OCOCS(=O)(=O)OC.
What is the InChIKey of methyl [1-(4-butylphenoxy)-4-oxohex-5-en-2-yl]oxymethoxymethanesulfonate?
The InChIKey is CAVFBSLGHLUMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O7S/c1-4-6-7-16-8-10-18(11-9-16)25-13-19(12-17(20)5-2)26-14-24-15-27(21,22)23-3/h5,8-11,19H,2,4,6-7,12-15H2,1,3H3.
What are the key properties of methyl [1-(4-butylphenoxy)-4-oxohex-5-en-2-yl]oxymethoxymethanesulfonate?
methyl [1-(4-butylphenoxy)-4-oxohex-5-en-2-yl]oxymethoxymethanesulfonate has a molecular weight of 400.49 g/mol, XLogP of 2.85, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [1-(4-butylphenoxy)-4-oxohex-5-en-2-yl]oxymethoxymethanesulfonate is sourced from PubChem (CID 161491235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).