3,3-dihexyl-2,4-dihydroselenopheno[3,4-b][1,4]dioxepine;2,2-dihexylpropane-1,3-diol;(4-methoxyselenophen-3-yl)methanol

C40H72O6Se2 — CID 160955322

IUPAC3,3-dihexyl-2,4-dihydroselenopheno[3,4-b][1,4]dioxepine;2,2-dihexylpropane-1,3-diol;(4-methoxyselenophen-3-yl)methanol
SMILESCCCCCCC(CO)(CO)CCCCCC.CCCCCCC1(CCCCCC)COc2c[se]cc2OC1.COc1c[se]cc1CO
InChIInChI=1S/C19H32O2Se.C15H32O2.C6H8O2Se/c1-3-5-7-9-11-19(12-10-8-6-4-2)15-20-17-13-22-14-18(17)21-16-19;1-3-5-7-9-11-15(13-16,14-17)12-10-8-6-4-2;1-8-6-4-9-3-5(6)2-7/h13-14H,3-12,15-16H2,1-2H3;16-17H,3-14H2,1-2H3;3-4,7H,2H2,1H3
InChIKeySWHQFWVCQKYDMO-UHFFFAOYSA-N
MW806.93 g/mol
LogP9.58
Rot. Bonds24

About 3,3-dihexyl-2,4-dihydroselenopheno[3,4-b][1,4]dioxepine;2,2-dihexylpropane-1,3-diol;(4-methoxyselenophen-3-yl)methanol

3,3-dihexyl-2,4-dihydroselenopheno[3,4-b][1,4]dioxepine;2,2-dihexylpropane-1,3-diol;(4-methoxyselenophen-3-yl)methanol (PubChem CID 160955322) has the molecular formula C40H72O6Se2 and a molecular weight of 806.93 g/mol. Its IUPAC name is 3,3-dihexyl-2,4-dihydroselenopheno[3,4-b][1,4]dioxepine;2,2-dihexylpropane-1,3-diol;(4-methoxyselenophen-3-yl)methanol.

Molecular Properties

Compound Name3,3-dihexyl-2,4-dihydroselenopheno[3,4-b][1,4]dioxepine;2,2-dihexylpropane-1,3-diol;(4-methoxyselenophen-3-yl)methanol
PubChem CID160955322
Molecular FormulaC40H72O6Se2
Molecular Weight806.93 g/mol
Exact Mass808.37
IUPAC Name3,3-dihexyl-2,4-dihydroselenopheno[3,4-b][1,4]dioxepine;2,2-dihexylpropane-1,3-diol;(4-methoxyselenophen-3-yl)methanol
SMILESCCCCCCC(CO)(CO)CCCCCC.CCCCCCC1(CCCCCC)COc2c[se]cc2OC1.COc1c[se]cc1CO
InChIInChI=1S/C19H32O2Se.C15H32O2.C6H8O2Se/c1-3-5-7-9-11-19(12-10-8-6-4-2)15-20-17-13-22-14-18(17)21-16-19;1-3-5-7-9-11-15(13-16,14-17)12-10-8-6-4-2;1-8-6-4-9-3-5(6)2-7/h13-14H,3-12,15-16H2,1-2H3;16-17H,3-14H2,1-2H3;3-4,7H,2H2,1H3
InChIKeySWHQFWVCQKYDMO-UHFFFAOYSA-N
XLogP9.58
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.93
LogP ≤ 59.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dihexyl-2,4-dihydroselenopheno[3,4-b][1,4]dioxepine;2,2-dihexylpropane-1,3-diol;(4-methoxyselenophen-3-yl)methanol?
The IUPAC name of 3,3-dihexyl-2,4-dihydroselenopheno[3,4-b][1,4]dioxepine;2,2-dihexylpropane-1,3-diol;(4-methoxyselenophen-3-yl)methanol (CID 160955322) is 3,3-dihexyl-2,4-dihydroselenopheno[3,4-b][1,4]dioxepine;2,2-dihexylpropane-1,3-diol;(4-methoxyselenophen-3-yl)methanol.
What is the SMILES notation for 3,3-dihexyl-2,4-dihydroselenopheno[3,4-b][1,4]dioxepine;2,2-dihexylpropane-1,3-diol;(4-methoxyselenophen-3-yl)methanol?
The canonical SMILES for 3,3-dihexyl-2,4-dihydroselenopheno[3,4-b][1,4]dioxepine;2,2-dihexylpropane-1,3-diol;(4-methoxyselenophen-3-yl)methanol is CCCCCCC(CO)(CO)CCCCCC.CCCCCCC1(CCCCCC)COc2c[se]cc2OC1.COc1c[se]cc1CO.
What is the InChIKey of 3,3-dihexyl-2,4-dihydroselenopheno[3,4-b][1,4]dioxepine;2,2-dihexylpropane-1,3-diol;(4-methoxyselenophen-3-yl)methanol?
The InChIKey is SWHQFWVCQKYDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2Se.C15H32O2.C6H8O2Se/c1-3-5-7-9-11-19(12-10-8-6-4-2)15-20-17-13-22-14-18(17)21-16-19;1-3-5-7-9-11-15(13-16,14-17)12-10-8-6-4-2;1-8-6-4-9-3-5(6)2-7/h13-14H,3-12,15-16H2,1-2H3;16-17H,3-14H2,1-2H3;3-4,7H,2H2,1H3.
What are the key properties of 3,3-dihexyl-2,4-dihydroselenopheno[3,4-b][1,4]dioxepine;2,2-dihexylpropane-1,3-diol;(4-methoxyselenophen-3-yl)methanol?
3,3-dihexyl-2,4-dihydroselenopheno[3,4-b][1,4]dioxepine;2,2-dihexylpropane-1,3-diol;(4-methoxyselenophen-3-yl)methanol has a molecular weight of 806.93 g/mol, XLogP of 9.58, 24 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dihexyl-2,4-dihydroselenopheno[3,4-b][1,4]dioxepine;2,2-dihexylpropane-1,3-diol;(4-methoxyselenophen-3-yl)methanol is sourced from PubChem (CID 160955322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).