5-but-3-enyl-2-(methylsulfanylmethyl)-5-[3-(methylsulfanylmethyl)but-3-enyl]-8-(propan-2-ylsulfanylmethyl)nona-1,8-diene

C25H44S3 — CID 134480142

IUPAC5-but-3-enyl-2-(methylsulfanylmethyl)-5-[3-(methylsulfanylmethyl)but-3-enyl]-8-(propan-2-ylsulfanylmethyl)nona-1,8-diene
SMILESC=CCCC(CCC(=C)CSC)(CCC(=C)CSC)CCC(=C)CSC(C)C
InChIInChI=1S/C25H44S3/c1-9-10-14-25(15-11-22(4)18-26-7,16-12-23(5)19-27-8)17-13-24(6)20-28-21(2)3/h9,21H,1,4-6,10-20H2,2-3,7-8H3
InChIKeyNDOIEOUGRSHDRG-UHFFFAOYSA-N
MW440.83 g/mol
LogP8.82
Rot. Bonds19

About 5-but-3-enyl-2-(methylsulfanylmethyl)-5-[3-(methylsulfanylmethyl)but-3-enyl]-8-(propan-2-ylsulfanylmethyl)nona-1,8-diene

5-but-3-enyl-2-(methylsulfanylmethyl)-5-[3-(methylsulfanylmethyl)but-3-enyl]-8-(propan-2-ylsulfanylmethyl)nona-1,8-diene (PubChem CID 134480142) has the molecular formula C25H44S3 and a molecular weight of 440.83 g/mol. Its IUPAC name is 5-but-3-enyl-2-(methylsulfanylmethyl)-5-[3-(methylsulfanylmethyl)but-3-enyl]-8-(propan-2-ylsulfanylmethyl)nona-1,8-diene.

Molecular Properties

Compound Name5-but-3-enyl-2-(methylsulfanylmethyl)-5-[3-(methylsulfanylmethyl)but-3-enyl]-8-(propan-2-ylsulfanylmethyl)nona-1,8-diene
PubChem CID134480142
Molecular FormulaC25H44S3
Molecular Weight440.83 g/mol
Exact Mass440.26
IUPAC Name5-but-3-enyl-2-(methylsulfanylmethyl)-5-[3-(methylsulfanylmethyl)but-3-enyl]-8-(propan-2-ylsulfanylmethyl)nona-1,8-diene
SMILESC=CCCC(CCC(=C)CSC)(CCC(=C)CSC)CCC(=C)CSC(C)C
InChIInChI=1S/C25H44S3/c1-9-10-14-25(15-11-22(4)18-26-7,16-12-23(5)19-27-8)17-13-24(6)20-28-21(2)3/h9,21H,1,4-6,10-20H2,2-3,7-8H3
InChIKeyNDOIEOUGRSHDRG-UHFFFAOYSA-N
XLogP8.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.83
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-2-(methylsulfanylmethyl)-5-[3-(methylsulfanylmethyl)but-3-enyl]-8-(propan-2-ylsulfanylmethyl)nona-1,8-diene?
The IUPAC name of 5-but-3-enyl-2-(methylsulfanylmethyl)-5-[3-(methylsulfanylmethyl)but-3-enyl]-8-(propan-2-ylsulfanylmethyl)nona-1,8-diene (CID 134480142) is 5-but-3-enyl-2-(methylsulfanylmethyl)-5-[3-(methylsulfanylmethyl)but-3-enyl]-8-(propan-2-ylsulfanylmethyl)nona-1,8-diene.
What is the SMILES notation for 5-but-3-enyl-2-(methylsulfanylmethyl)-5-[3-(methylsulfanylmethyl)but-3-enyl]-8-(propan-2-ylsulfanylmethyl)nona-1,8-diene?
The canonical SMILES for 5-but-3-enyl-2-(methylsulfanylmethyl)-5-[3-(methylsulfanylmethyl)but-3-enyl]-8-(propan-2-ylsulfanylmethyl)nona-1,8-diene is C=CCCC(CCC(=C)CSC)(CCC(=C)CSC)CCC(=C)CSC(C)C.
What is the InChIKey of 5-but-3-enyl-2-(methylsulfanylmethyl)-5-[3-(methylsulfanylmethyl)but-3-enyl]-8-(propan-2-ylsulfanylmethyl)nona-1,8-diene?
The InChIKey is NDOIEOUGRSHDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44S3/c1-9-10-14-25(15-11-22(4)18-26-7,16-12-23(5)19-27-8)17-13-24(6)20-28-21(2)3/h9,21H,1,4-6,10-20H2,2-3,7-8H3.
What are the key properties of 5-but-3-enyl-2-(methylsulfanylmethyl)-5-[3-(methylsulfanylmethyl)but-3-enyl]-8-(propan-2-ylsulfanylmethyl)nona-1,8-diene?
5-but-3-enyl-2-(methylsulfanylmethyl)-5-[3-(methylsulfanylmethyl)but-3-enyl]-8-(propan-2-ylsulfanylmethyl)nona-1,8-diene has a molecular weight of 440.83 g/mol, XLogP of 8.82, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-enyl-2-(methylsulfanylmethyl)-5-[3-(methylsulfanylmethyl)but-3-enyl]-8-(propan-2-ylsulfanylmethyl)nona-1,8-diene is sourced from PubChem (CID 134480142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).