3,3-bis(2-ethylhexoxymethyl)-6-(4-hexyl-5-methylthiophen-2-yl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine;3-hexyl-2,5-dimethylthiophene

C49H82O4S3 — CID 163498822

IUPAC3,3-bis(2-ethylhexoxymethyl)-6-(4-hexyl-5-methylthiophen-2-yl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine;3-hexyl-2,5-dimethylthiophene
SMILESCCCCCCc1cc(-c2sc(C)c3c2OCC(COCC(CC)CCCC)(COCC(CC)CCCC)CO3)sc1C.CCCCCCc1cc(C)sc1C
InChIInChI=1S/C37H62O4S2.C12H20S/c1-8-13-16-17-20-32-21-33(42-28(32)6)36-35-34(29(7)43-36)40-26-37(27-41-35,24-38-22-30(11-4)18-14-9-2)25-39-23-31(12-5)19-15-10-3;1-4-5-6-7-8-12-9-10(2)13-11(12)3/h21,30-31H,8-20,22-27H2,1-7H3;9H,4-8H2,1-3H3
InChIKeyCSYWEBJWFNPJNW-UHFFFAOYSA-N
MW831.39 g/mol
LogP15.93
Rot. Bonds27

About 3,3-bis(2-ethylhexoxymethyl)-6-(4-hexyl-5-methylthiophen-2-yl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine;3-hexyl-2,5-dimethylthiophene

3,3-bis(2-ethylhexoxymethyl)-6-(4-hexyl-5-methylthiophen-2-yl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine;3-hexyl-2,5-dimethylthiophene (PubChem CID 163498822) has the molecular formula C49H82O4S3 and a molecular weight of 831.39 g/mol. Its IUPAC name is 3,3-bis(2-ethylhexoxymethyl)-6-(4-hexyl-5-methylthiophen-2-yl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine;3-hexyl-2,5-dimethylthiophene.

Molecular Properties

Compound Name3,3-bis(2-ethylhexoxymethyl)-6-(4-hexyl-5-methylthiophen-2-yl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine;3-hexyl-2,5-dimethylthiophene
PubChem CID163498822
Molecular FormulaC49H82O4S3
Molecular Weight831.39 g/mol
Exact Mass830.54
IUPAC Name3,3-bis(2-ethylhexoxymethyl)-6-(4-hexyl-5-methylthiophen-2-yl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine;3-hexyl-2,5-dimethylthiophene
SMILESCCCCCCc1cc(-c2sc(C)c3c2OCC(COCC(CC)CCCC)(COCC(CC)CCCC)CO3)sc1C.CCCCCCc1cc(C)sc1C
InChIInChI=1S/C37H62O4S2.C12H20S/c1-8-13-16-17-20-32-21-33(42-28(32)6)36-35-34(29(7)43-36)40-26-37(27-41-35,24-38-22-30(11-4)18-14-9-2)25-39-23-31(12-5)19-15-10-3;1-4-5-6-7-8-12-9-10(2)13-11(12)3/h21,30-31H,8-20,22-27H2,1-7H3;9H,4-8H2,1-3H3
InChIKeyCSYWEBJWFNPJNW-UHFFFAOYSA-N
XLogP15.93
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.39
LogP ≤ 515.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3,3-bis(2-ethylhexoxymethyl)-6-(4-hexyl-5-methylthiophen-2-yl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine;3-hexyl-2,5-dimethylthiophene with MolForge

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Related Compounds

3,3-bis(2-hexyldecoxymethyl)-8-methyl-6-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
CID 171579208
6-[4-[6-chloro-3-(2-ethylhexoxymethyl)-3-(2-methylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]phenyl]-3,3-bis(2-ethylhexoxymethyl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
CID 167634594
6-(5-chloro-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-3,3-bis(2-ethylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
CID 166505307
3-hexyl-2-[4-hexyl-5-[4-hexyl-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 58239839
4-[3-hexyl-5-[5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-7-(3-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 90148125
4-[3-dodecyl-5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-8-(2-ethylhexyl)-12-methyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione
CID 118566243
1-[5-[3-(dodecoxymethyl)-3-ethyl-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]thiophen-2-yl]-4-[5-[3-(dodecoxymethyl)-3-ethyl-8-(5-methylthiophen-2-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]thiophen-2-yl]-7-(2-octyldodecyl)pyrrolo[3,4-g]phthalazine-6,8-dione
CID 129265202
2-(4,5-dimethylthiophen-2-yl)-3-hexyl-5-methylthiophene
CID 23398510
[5-tert-butyl-7-[6-tert-butyl-3,3-bis(2-ethylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl]methyl 2-ethylhexanoate
CID 166943012
3-dodecyl-2-[(E)-2-[3-dodecyl-5-[3-dodecyl-5-[5-[5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]-5-methylthiophene
CID 88869859
3-(chloromethyl)-3-(2-ethylhexoxymethyl)oxetane
CID 139998932
5-[5-[4-hexyl-5-[2-(3-hexyl-5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]-3-(2-octyldodecyl)thiophen-2-yl]-2-[5-methyl-3-(2-octyldodecyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
CID 121274368

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(2-ethylhexoxymethyl)-6-(4-hexyl-5-methylthiophen-2-yl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine;3-hexyl-2,5-dimethylthiophene?
The IUPAC name of 3,3-bis(2-ethylhexoxymethyl)-6-(4-hexyl-5-methylthiophen-2-yl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine;3-hexyl-2,5-dimethylthiophene (CID 163498822) is 3,3-bis(2-ethylhexoxymethyl)-6-(4-hexyl-5-methylthiophen-2-yl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine;3-hexyl-2,5-dimethylthiophene.
What is the SMILES notation for 3,3-bis(2-ethylhexoxymethyl)-6-(4-hexyl-5-methylthiophen-2-yl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine;3-hexyl-2,5-dimethylthiophene?
The canonical SMILES for 3,3-bis(2-ethylhexoxymethyl)-6-(4-hexyl-5-methylthiophen-2-yl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine;3-hexyl-2,5-dimethylthiophene is CCCCCCc1cc(-c2sc(C)c3c2OCC(COCC(CC)CCCC)(COCC(CC)CCCC)CO3)sc1C.CCCCCCc1cc(C)sc1C.
What is the InChIKey of 3,3-bis(2-ethylhexoxymethyl)-6-(4-hexyl-5-methylthiophen-2-yl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine;3-hexyl-2,5-dimethylthiophene?
The InChIKey is CSYWEBJWFNPJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H62O4S2.C12H20S/c1-8-13-16-17-20-32-21-33(42-28(32)6)36-35-34(29(7)43-36)40-26-37(27-41-35,24-38-22-30(11-4)18-14-9-2)25-39-23-31(12-5)19-15-10-3;1-4-5-6-7-8-12-9-10(2)13-11(12)3/h21,30-31H,8-20,22-27H2,1-7H3;9H,4-8H2,1-3H3.
What are the key properties of 3,3-bis(2-ethylhexoxymethyl)-6-(4-hexyl-5-methylthiophen-2-yl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine;3-hexyl-2,5-dimethylthiophene?
3,3-bis(2-ethylhexoxymethyl)-6-(4-hexyl-5-methylthiophen-2-yl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine;3-hexyl-2,5-dimethylthiophene has a molecular weight of 831.39 g/mol, XLogP of 15.93, 27 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(2-ethylhexoxymethyl)-6-(4-hexyl-5-methylthiophen-2-yl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine;3-hexyl-2,5-dimethylthiophene is sourced from PubChem (CID 163498822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).