2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl 2-(2-methoxyiminopropoxy)ethanesulfinate

C20H31NO6S — CID 158394085

IUPAC2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl 2-(2-methoxyiminopropoxy)ethanesulfinate
SMILESC/C=C/COc1cc(C)c(OCCOS(=O)CCOCC(C)=NOC)c(C)c1
InChIInChI=1S/C20H31NO6S/c1-6-7-8-25-19-13-16(2)20(17(3)14-19)26-9-10-27-28(22)12-11-24-15-18(4)21-23-5/h6-7,13-14H,8-12,15H2,1-5H3/b7-6+,21-18?
InChIKeyKCOLMJHJAJSFFP-FEECNENTSA-N
MW413.54 g/mol
LogP3.36
Rot. Bonds14

About 2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl 2-(2-methoxyiminopropoxy)ethanesulfinate

2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl 2-(2-methoxyiminopropoxy)ethanesulfinate (PubChem CID 158394085) has the molecular formula C20H31NO6S and a molecular weight of 413.54 g/mol. Its IUPAC name is 2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl 2-(2-methoxyiminopropoxy)ethanesulfinate.

Molecular Properties

Compound Name2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl 2-(2-methoxyiminopropoxy)ethanesulfinate
PubChem CID158394085
Molecular FormulaC20H31NO6S
Molecular Weight413.54 g/mol
Exact Mass413.19
IUPAC Name2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl 2-(2-methoxyiminopropoxy)ethanesulfinate
SMILESC/C=C/COc1cc(C)c(OCCOS(=O)CCOCC(C)=NOC)c(C)c1
InChIInChI=1S/C20H31NO6S/c1-6-7-8-25-19-13-16(2)20(17(3)14-19)26-9-10-27-28(22)12-11-24-15-18(4)21-23-5/h6-7,13-14H,8-12,15H2,1-5H3/b7-6+,21-18?
InChIKeyKCOLMJHJAJSFFP-FEECNENTSA-N
XLogP3.36
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]-2-[(2E)-2-methoxyiminopropoxy]-N-methylethanamine
CID 23379547
(E)-4-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexoxy]-N-methoxybutan-2-imine
CID 23379616
(E)-1-[[3-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexoxy]phenyl]methoxy]-N-methoxypropan-2-imine
CID 22962576
1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]phenyl]-N-methoxyethanimine
CID 159257232
(E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxymethyl]phenoxy]-N-methoxypropan-2-imine
CID 22962840
N-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propyl]-N-ethyl-2-methoxyiminopropan-1-amine
CID 90782013
(E)-2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-N-methoxy-1-phenylethanimine
CID 23379485
1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methoxymethyl]phenoxy]-N-methoxypropan-2-imine
CID 160879793
(Z)-1-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methylsulfonyl]-N-methoxypropan-2-imine
CID 90713845
(2E)-N-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propyl]-2-methoxyimino-N-methylpropan-1-amine
CID 22963155
(E)-1-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentylsulfonyl]-N-methoxypropan-2-imine
CID 23379407
(E)-2-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-N-methoxy-1-(4-methylphenyl)ethanimine
CID 23379558

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl 2-(2-methoxyiminopropoxy)ethanesulfinate?
The IUPAC name of 2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl 2-(2-methoxyiminopropoxy)ethanesulfinate (CID 158394085) is 2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl 2-(2-methoxyiminopropoxy)ethanesulfinate.
What is the SMILES notation for 2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl 2-(2-methoxyiminopropoxy)ethanesulfinate?
The canonical SMILES for 2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl 2-(2-methoxyiminopropoxy)ethanesulfinate is C/C=C/COc1cc(C)c(OCCOS(=O)CCOCC(C)=NOC)c(C)c1.
What is the InChIKey of 2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl 2-(2-methoxyiminopropoxy)ethanesulfinate?
The InChIKey is KCOLMJHJAJSFFP-FEECNENTSA-N. The full InChI is InChI=1S/C20H31NO6S/c1-6-7-8-25-19-13-16(2)20(17(3)14-19)26-9-10-27-28(22)12-11-24-15-18(4)21-23-5/h6-7,13-14H,8-12,15H2,1-5H3/b7-6+,21-18?.
What are the key properties of 2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl 2-(2-methoxyiminopropoxy)ethanesulfinate?
2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl 2-(2-methoxyiminopropoxy)ethanesulfinate has a molecular weight of 413.54 g/mol, XLogP of 3.36, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl 2-(2-methoxyiminopropoxy)ethanesulfinate is sourced from PubChem (CID 158394085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).