ethane;methanethiol;3-(4,4,5,5,6,6,7,7-octamethyl-2-methylideneoctyl)-1-[2-(2-phenyl-2-prop-1-en-2-yl-1,3-oxazolidin-3-yl)ethyl]pyrrolidine-2,5-dione;(3Z)-penta-1,3-diene

C43H72N2O3S — CID 145498485

IUPACethane;methanethiol;3-(4,4,5,5,6,6,7,7-octamethyl-2-methylideneoctyl)-1-[2-(2-phenyl-2-prop-1-en-2-yl-1,3-oxazolidin-3-yl)ethyl]pyrrolidine-2,5-dione;(3Z)-penta-1,3-diene
SMILESC=C(CC1CC(=O)N(CCN2CCOC2(C(=C)C)c2ccccc2)C1=O)CC(C)(C)C(C)(C)C(C)(C)C(C)(C)C.C=C/C=C\C.CC.CS
InChIInChI=1S/C35H54N2O3.C5H8.C2H6.CH4S/c1-25(2)35(28-16-14-13-15-17-28)36(20-21-40-35)18-19-37-29(38)23-27(30(37)39)22-26(3)24-32(7,8)34(11,12)33(9,10)31(4,5)6;1-3-5-4-2;2*1-2/h13-17,27H,1,3,18-24H2,2,4-12H3;3-5H,1H2,2H3;1-2H3;2H,1H3/b;5-4-;;
InChIKeyLEKRWKIEAGNELM-ZGVDEOGJSA-N
MW697.13 g/mol
LogP10.90
Rot. Bonds12

About ethane;methanethiol;3-(4,4,5,5,6,6,7,7-octamethyl-2-methylideneoctyl)-1-[2-(2-phenyl-2-prop-1-en-2-yl-1,3-oxazolidin-3-yl)ethyl]pyrrolidine-2,5-dione;(3Z)-penta-1,3-diene

ethane;methanethiol;3-(4,4,5,5,6,6,7,7-octamethyl-2-methylideneoctyl)-1-[2-(2-phenyl-2-prop-1-en-2-yl-1,3-oxazolidin-3-yl)ethyl]pyrrolidine-2,5-dione;(3Z)-penta-1,3-diene (PubChem CID 145498485) has the molecular formula C43H72N2O3S and a molecular weight of 697.13 g/mol. Its IUPAC name is ethane;methanethiol;3-(4,4,5,5,6,6,7,7-octamethyl-2-methylideneoctyl)-1-[2-(2-phenyl-2-prop-1-en-2-yl-1,3-oxazolidin-3-yl)ethyl]pyrrolidine-2,5-dione;(3Z)-penta-1,3-diene.

Molecular Properties

Compound Nameethane;methanethiol;3-(4,4,5,5,6,6,7,7-octamethyl-2-methylideneoctyl)-1-[2-(2-phenyl-2-prop-1-en-2-yl-1,3-oxazolidin-3-yl)ethyl]pyrrolidine-2,5-dione;(3Z)-penta-1,3-diene
PubChem CID145498485
Molecular FormulaC43H72N2O3S
Molecular Weight697.13 g/mol
Exact Mass696.53
IUPAC Nameethane;methanethiol;3-(4,4,5,5,6,6,7,7-octamethyl-2-methylideneoctyl)-1-[2-(2-phenyl-2-prop-1-en-2-yl-1,3-oxazolidin-3-yl)ethyl]pyrrolidine-2,5-dione;(3Z)-penta-1,3-diene
SMILESC=C(CC1CC(=O)N(CCN2CCOC2(C(=C)C)c2ccccc2)C1=O)CC(C)(C)C(C)(C)C(C)(C)C(C)(C)C.C=C/C=C\C.CC.CS
InChIInChI=1S/C35H54N2O3.C5H8.C2H6.CH4S/c1-25(2)35(28-16-14-13-15-17-28)36(20-21-40-35)18-19-37-29(38)23-27(30(37)39)22-26(3)24-32(7,8)34(11,12)33(9,10)31(4,5)6;1-3-5-4-2;2*1-2/h13-17,27H,1,3,18-24H2,2,4-12H3;3-5H,1H2,2H3;1-2H3;2H,1H3/b;5-4-;;
InChIKeyLEKRWKIEAGNELM-ZGVDEOGJSA-N
XLogP10.90
TPSA49.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.13
LogP ≤ 510.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze ethane;methanethiol;3-(4,4,5,5,6,6,7,7-octamethyl-2-methylideneoctyl)-1-[2-(2-phenyl-2-prop-1-en-2-yl-1,3-oxazolidin-3-yl)ethyl]pyrrolidine-2,5-dione;(3Z)-penta-1,3-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;methanethiol;3-(4,4,5,5,6,6,7,7-octamethyl-2-methylideneoctyl)-1-[2-(2-phenyl-2-prop-1-en-2-yl-1,3-oxazolidin-3-yl)ethyl]pyrrolidine-2,5-dione;(3Z)-penta-1,3-diene?
The IUPAC name of ethane;methanethiol;3-(4,4,5,5,6,6,7,7-octamethyl-2-methylideneoctyl)-1-[2-(2-phenyl-2-prop-1-en-2-yl-1,3-oxazolidin-3-yl)ethyl]pyrrolidine-2,5-dione;(3Z)-penta-1,3-diene (CID 145498485) is ethane;methanethiol;3-(4,4,5,5,6,6,7,7-octamethyl-2-methylideneoctyl)-1-[2-(2-phenyl-2-prop-1-en-2-yl-1,3-oxazolidin-3-yl)ethyl]pyrrolidine-2,5-dione;(3Z)-penta-1,3-diene.
What is the SMILES notation for ethane;methanethiol;3-(4,4,5,5,6,6,7,7-octamethyl-2-methylideneoctyl)-1-[2-(2-phenyl-2-prop-1-en-2-yl-1,3-oxazolidin-3-yl)ethyl]pyrrolidine-2,5-dione;(3Z)-penta-1,3-diene?
The canonical SMILES for ethane;methanethiol;3-(4,4,5,5,6,6,7,7-octamethyl-2-methylideneoctyl)-1-[2-(2-phenyl-2-prop-1-en-2-yl-1,3-oxazolidin-3-yl)ethyl]pyrrolidine-2,5-dione;(3Z)-penta-1,3-diene is C=C(CC1CC(=O)N(CCN2CCOC2(C(=C)C)c2ccccc2)C1=O)CC(C)(C)C(C)(C)C(C)(C)C(C)(C)C.C=C/C=C\C.CC.CS.
What is the InChIKey of ethane;methanethiol;3-(4,4,5,5,6,6,7,7-octamethyl-2-methylideneoctyl)-1-[2-(2-phenyl-2-prop-1-en-2-yl-1,3-oxazolidin-3-yl)ethyl]pyrrolidine-2,5-dione;(3Z)-penta-1,3-diene?
The InChIKey is LEKRWKIEAGNELM-ZGVDEOGJSA-N. The full InChI is InChI=1S/C35H54N2O3.C5H8.C2H6.CH4S/c1-25(2)35(28-16-14-13-15-17-28)36(20-21-40-35)18-19-37-29(38)23-27(30(37)39)22-26(3)24-32(7,8)34(11,12)33(9,10)31(4,5)6;1-3-5-4-2;2*1-2/h13-17,27H,1,3,18-24H2,2,4-12H3;3-5H,1H2,2H3;1-2H3;2H,1H3/b;5-4-;;.
What are the key properties of ethane;methanethiol;3-(4,4,5,5,6,6,7,7-octamethyl-2-methylideneoctyl)-1-[2-(2-phenyl-2-prop-1-en-2-yl-1,3-oxazolidin-3-yl)ethyl]pyrrolidine-2,5-dione;(3Z)-penta-1,3-diene?
ethane;methanethiol;3-(4,4,5,5,6,6,7,7-octamethyl-2-methylideneoctyl)-1-[2-(2-phenyl-2-prop-1-en-2-yl-1,3-oxazolidin-3-yl)ethyl]pyrrolidine-2,5-dione;(3Z)-penta-1,3-diene has a molecular weight of 697.13 g/mol, XLogP of 10.90, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanethiol;3-(4,4,5,5,6,6,7,7-octamethyl-2-methylideneoctyl)-1-[2-(2-phenyl-2-prop-1-en-2-yl-1,3-oxazolidin-3-yl)ethyl]pyrrolidine-2,5-dione;(3Z)-penta-1,3-diene is sourced from PubChem (CID 145498485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).