diethyl 2-[4,8-bis(2-ethylhexanoyloxy)-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]propanedioate

C36H50O8S4 — CID 58322141

IUPACdiethyl 2-[4,8-bis(2-ethylhexanoyloxy)-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]propanedioate
SMILESCCCCC(CC)C(=O)Oc1c2c(c(OC(=O)C(CC)CCCC)c3c1SC(=C(C(=O)OCC)C(=O)OCC)S3)SC(=C(CC)CC)S2
InChIInChI=1S/C36H50O8S4/c1-9-17-19-22(13-5)31(37)43-25-27-28(46-35(45-27)21(11-3)12-4)26(44-32(38)23(14-6)20-18-10-2)30-29(25)47-36(48-30)24(33(39)41-15-7)34(40)42-16-8/h22-23H,9-20H2,1-8H3
InChIKeyUONQPDFGFSDXIC-UHFFFAOYSA-N
MW739.06 g/mol
LogP10.70
Rot. Bonds18

About diethyl 2-[4,8-bis(2-ethylhexanoyloxy)-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]propanedioate

diethyl 2-[4,8-bis(2-ethylhexanoyloxy)-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]propanedioate (PubChem CID 58322141) has the molecular formula C36H50O8S4 and a molecular weight of 739.06 g/mol. Its IUPAC name is diethyl 2-[4,8-bis(2-ethylhexanoyloxy)-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[4,8-bis(2-ethylhexanoyloxy)-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]propanedioate
PubChem CID58322141
Molecular FormulaC36H50O8S4
Molecular Weight739.06 g/mol
Exact Mass738.24
IUPAC Namediethyl 2-[4,8-bis(2-ethylhexanoyloxy)-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]propanedioate
SMILESCCCCC(CC)C(=O)Oc1c2c(c(OC(=O)C(CC)CCCC)c3c1SC(=C(C(=O)OCC)C(=O)OCC)S3)SC(=C(CC)CC)S2
InChIInChI=1S/C36H50O8S4/c1-9-17-19-22(13-5)31(37)43-25-27-28(46-35(45-27)21(11-3)12-4)26(44-32(38)23(14-6)20-18-10-2)30-29(25)47-36(48-30)24(33(39)41-15-7)34(40)42-16-8/h22-23H,9-20H2,1-8H3
InChIKeyUONQPDFGFSDXIC-UHFFFAOYSA-N
XLogP10.70
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500739.06
LogP ≤ 510.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4,8-bis(2-ethylhexanoyloxy)-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]propanedioate?
The IUPAC name of diethyl 2-[4,8-bis(2-ethylhexanoyloxy)-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]propanedioate (CID 58322141) is diethyl 2-[4,8-bis(2-ethylhexanoyloxy)-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]propanedioate.
What is the SMILES notation for diethyl 2-[4,8-bis(2-ethylhexanoyloxy)-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]propanedioate?
The canonical SMILES for diethyl 2-[4,8-bis(2-ethylhexanoyloxy)-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]propanedioate is CCCCC(CC)C(=O)Oc1c2c(c(OC(=O)C(CC)CCCC)c3c1SC(=C(C(=O)OCC)C(=O)OCC)S3)SC(=C(CC)CC)S2.
What is the InChIKey of diethyl 2-[4,8-bis(2-ethylhexanoyloxy)-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]propanedioate?
The InChIKey is UONQPDFGFSDXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50O8S4/c1-9-17-19-22(13-5)31(37)43-25-27-28(46-35(45-27)21(11-3)12-4)26(44-32(38)23(14-6)20-18-10-2)30-29(25)47-36(48-30)24(33(39)41-15-7)34(40)42-16-8/h22-23H,9-20H2,1-8H3.
What are the key properties of diethyl 2-[4,8-bis(2-ethylhexanoyloxy)-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]propanedioate?
diethyl 2-[4,8-bis(2-ethylhexanoyloxy)-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]propanedioate has a molecular weight of 739.06 g/mol, XLogP of 10.70, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[4,8-bis(2-ethylhexanoyloxy)-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]propanedioate is sourced from PubChem (CID 58322141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).