(Z)-1-[3-[(E)-4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-enoxy]phenyl]-N-methoxyethanimine;1-[2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]phenyl]-N-methoxymethanimine;1-[2-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]phenyl]-N-methoxymethanimine;ethane

C77H107N3O12 — CID 91532077

IUPAC(Z)-1-[3-[(E)-4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-enoxy]phenyl]-N-methoxyethanimine;1-[2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]phenyl]-N-methoxymethanimine;1-[2-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]phenyl]-N-methoxymethanimine;ethane
SMILESC/C=C/COc1cc(C)c(OC/C=C/COc2cccc(/C(C)=N\OC)c2)c(C)c1.C/C=C/COc1cc(C)c(OCCCCOc2ccccc2C=NOC)c(C)c1.C/C=C/COc1cc(C)c(OCCOc2ccccc2C=NOC)c(C)c1.CC.CC.CC
InChIInChI=1S/C25H31NO4.C24H31NO4.C22H27NO4.3C2H6/c1-6-7-13-29-24-16-19(2)25(20(3)17-24)30-15-9-8-14-28-23-12-10-11-22(18-23)21(4)26-27-5;1-5-6-13-27-22-16-19(2)24(20(3)17-22)29-15-10-9-14-28-23-12-8-7-11-21(23)18-25-26-4;1-5-6-11-25-20-14-17(2)22(18(3)15-20)27-13-12-26-21-10-8-7-9-19(21)16-23-24-4;3*1-2/h6-12,16-18H,13-15H2,1-5H3;5-8,11-12,16-18H,9-10,13-15H2,1-4H3;5-10,14-16H,11-13H2,1-4H3;3*1-2H3/b7-6+,9-8+,26-21-;6-5+,25-18?;6-5+,23-16?;;;
InChIKeyFVXKLXOWGSFXLF-OSBAAFRTSA-N
MW1266.71 g/mol
LogP18.89
Rot. Bonds33

About (Z)-1-[3-[(E)-4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-enoxy]phenyl]-N-methoxyethanimine;1-[2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]phenyl]-N-methoxymethanimine;1-[2-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]phenyl]-N-methoxymethanimine;ethane

(Z)-1-[3-[(E)-4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-enoxy]phenyl]-N-methoxyethanimine;1-[2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]phenyl]-N-methoxymethanimine;1-[2-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]phenyl]-N-methoxymethanimine;ethane (PubChem CID 91532077) has the molecular formula C77H107N3O12 and a molecular weight of 1266.71 g/mol. Its IUPAC name is (Z)-1-[3-[(E)-4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-enoxy]phenyl]-N-methoxyethanimine;1-[2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]phenyl]-N-methoxymethanimine;1-[2-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]phenyl]-N-methoxymethanimine;ethane.

Molecular Properties

Compound Name(Z)-1-[3-[(E)-4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-enoxy]phenyl]-N-methoxyethanimine;1-[2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]phenyl]-N-methoxymethanimine;1-[2-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]phenyl]-N-methoxymethanimine;ethane
PubChem CID91532077
Molecular FormulaC77H107N3O12
Molecular Weight1266.71 g/mol
Exact Mass1265.79
IUPAC Name(Z)-1-[3-[(E)-4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-enoxy]phenyl]-N-methoxyethanimine;1-[2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]phenyl]-N-methoxymethanimine;1-[2-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]phenyl]-N-methoxymethanimine;ethane
SMILESC/C=C/COc1cc(C)c(OC/C=C/COc2cccc(/C(C)=N\OC)c2)c(C)c1.C/C=C/COc1cc(C)c(OCCCCOc2ccccc2C=NOC)c(C)c1.C/C=C/COc1cc(C)c(OCCOc2ccccc2C=NOC)c(C)c1.CC.CC.CC
InChIInChI=1S/C25H31NO4.C24H31NO4.C22H27NO4.3C2H6/c1-6-7-13-29-24-16-19(2)25(20(3)17-24)30-15-9-8-14-28-23-12-10-11-22(18-23)21(4)26-27-5;1-5-6-13-27-22-16-19(2)24(20(3)17-22)29-15-10-9-14-28-23-12-8-7-11-21(23)18-25-26-4;1-5-6-11-25-20-14-17(2)22(18(3)15-20)27-13-12-26-21-10-8-7-9-19(21)16-23-24-4;3*1-2/h6-12,16-18H,13-15H2,1-5H3;5-8,11-12,16-18H,9-10,13-15H2,1-4H3;5-10,14-16H,11-13H2,1-4H3;3*1-2H3/b7-6+,9-8+,26-21-;6-5+,25-18?;6-5+,23-16?;;;
InChIKeyFVXKLXOWGSFXLF-OSBAAFRTSA-N
XLogP18.89
TPSA147.84 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds33
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001266.71
LogP ≤ 518.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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'}

Analyze (Z)-1-[3-[(E)-4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-enoxy]phenyl]-N-methoxyethanimine;1-[2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]phenyl]-N-methoxymethanimine;1-[2-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]phenyl]-N-methoxymethanimine;ethane with MolForge

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Related Compounds

tris(1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]phenyl]-N-methoxyethanimine);tris(1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxyethanimine);tris(1-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]phenyl]-N-methoxyethanimine);ethane
CID 161032931
(E)-1-[3-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]phenyl]-N-methoxyethanimine
CID 23379289
(Z)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-ynoxy]phenyl]-N-methoxyethanimine;ethane
CID 90904834
1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]peroxyphenyl]-N-methoxyethanimine
CID 90751159
(E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-3,5-dimethylphenyl]-N-methoxyethanimine
CID 22962827
(E)-1-[4-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]phenyl]-N-methoxyethanimine
CID 22962874
1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxyethanimine
CID 158579292
1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]phenyl]-N-methoxyethanimine
CID 159257232
(E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxymethanimine
CID 23379277
(E)-1-[2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propyl]phenyl]-N-methoxymethanimine
CID 23379236
1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]-2,5-dimethylphenyl]-N-methoxyethanimine
CID 160806894
(E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hex-3-yn-2-yloxy]phenyl]-N-methoxyethanimine
CID 22962501

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[3-[(E)-4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-enoxy]phenyl]-N-methoxyethanimine;1-[2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]phenyl]-N-methoxymethanimine;1-[2-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]phenyl]-N-methoxymethanimine;ethane?
The IUPAC name of (Z)-1-[3-[(E)-4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-enoxy]phenyl]-N-methoxyethanimine;1-[2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]phenyl]-N-methoxymethanimine;1-[2-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]phenyl]-N-methoxymethanimine;ethane (CID 91532077) is (Z)-1-[3-[(E)-4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-enoxy]phenyl]-N-methoxyethanimine;1-[2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]phenyl]-N-methoxymethanimine;1-[2-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]phenyl]-N-methoxymethanimine;ethane.
What is the SMILES notation for (Z)-1-[3-[(E)-4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-enoxy]phenyl]-N-methoxyethanimine;1-[2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]phenyl]-N-methoxymethanimine;1-[2-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]phenyl]-N-methoxymethanimine;ethane?
The canonical SMILES for (Z)-1-[3-[(E)-4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-enoxy]phenyl]-N-methoxyethanimine;1-[2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]phenyl]-N-methoxymethanimine;1-[2-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]phenyl]-N-methoxymethanimine;ethane is C/C=C/COc1cc(C)c(OC/C=C/COc2cccc(/C(C)=N\OC)c2)c(C)c1.C/C=C/COc1cc(C)c(OCCCCOc2ccccc2C=NOC)c(C)c1.C/C=C/COc1cc(C)c(OCCOc2ccccc2C=NOC)c(C)c1.CC.CC.CC.
What is the InChIKey of (Z)-1-[3-[(E)-4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-enoxy]phenyl]-N-methoxyethanimine;1-[2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]phenyl]-N-methoxymethanimine;1-[2-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]phenyl]-N-methoxymethanimine;ethane?
The InChIKey is FVXKLXOWGSFXLF-OSBAAFRTSA-N. The full InChI is InChI=1S/C25H31NO4.C24H31NO4.C22H27NO4.3C2H6/c1-6-7-13-29-24-16-19(2)25(20(3)17-24)30-15-9-8-14-28-23-12-10-11-22(18-23)21(4)26-27-5;1-5-6-13-27-22-16-19(2)24(20(3)17-22)29-15-10-9-14-28-23-12-8-7-11-21(23)18-25-26-4;1-5-6-11-25-20-14-17(2)22(18(3)15-20)27-13-12-26-21-10-8-7-9-19(21)16-23-24-4;3*1-2/h6-12,16-18H,13-15H2,1-5H3;5-8,11-12,16-18H,9-10,13-15H2,1-4H3;5-10,14-16H,11-13H2,1-4H3;3*1-2H3/b7-6+,9-8+,26-21-;6-5+,25-18?;6-5+,23-16?;;;.
What are the key properties of (Z)-1-[3-[(E)-4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-enoxy]phenyl]-N-methoxyethanimine;1-[2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]phenyl]-N-methoxymethanimine;1-[2-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]phenyl]-N-methoxymethanimine;ethane?
(Z)-1-[3-[(E)-4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-enoxy]phenyl]-N-methoxyethanimine;1-[2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]phenyl]-N-methoxymethanimine;1-[2-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]phenyl]-N-methoxymethanimine;ethane has a molecular weight of 1266.71 g/mol, XLogP of 18.89, 33 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[3-[(E)-4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-enoxy]phenyl]-N-methoxyethanimine;1-[2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]phenyl]-N-methoxymethanimine;1-[2-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]phenyl]-N-methoxymethanimine;ethane is sourced from PubChem (CID 91532077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).