(3E,5E)-6-ethenyl-7-ethyl-7-methyl-3-(3-methylpentan-3-ylsulfanyl)nona-1,3,5-triene

C20H34S — CID 167274344

IUPAC(3E,5E)-6-ethenyl-7-ethyl-7-methyl-3-(3-methylpentan-3-ylsulfanyl)nona-1,3,5-triene
SMILESC=C/C(=C\C=C(/C=C)C(C)(CC)CC)SC(C)(CC)CC
InChIInChI=1S/C20H34S/c1-9-17(19(7,11-3)12-4)15-16-18(10-2)21-20(8,13-5)14-6/h9-10,15-16H,1-2,11-14H2,3-8H3/b17-15+,18-16+
InChIKeyQUWOBYRVXXKXRO-YTEMWHBBSA-N
MW306.56 g/mol
LogP7.31
Rot. Bonds10

About (3E,5E)-6-ethenyl-7-ethyl-7-methyl-3-(3-methylpentan-3-ylsulfanyl)nona-1,3,5-triene

(3E,5E)-6-ethenyl-7-ethyl-7-methyl-3-(3-methylpentan-3-ylsulfanyl)nona-1,3,5-triene (PubChem CID 167274344) has the molecular formula C20H34S and a molecular weight of 306.56 g/mol. Its IUPAC name is (3E,5E)-6-ethenyl-7-ethyl-7-methyl-3-(3-methylpentan-3-ylsulfanyl)nona-1,3,5-triene.

Molecular Properties

Compound Name(3E,5E)-6-ethenyl-7-ethyl-7-methyl-3-(3-methylpentan-3-ylsulfanyl)nona-1,3,5-triene
PubChem CID167274344
Molecular FormulaC20H34S
Molecular Weight306.56 g/mol
Exact Mass306.24
IUPAC Name(3E,5E)-6-ethenyl-7-ethyl-7-methyl-3-(3-methylpentan-3-ylsulfanyl)nona-1,3,5-triene
SMILESC=C/C(=C\C=C(/C=C)C(C)(CC)CC)SC(C)(CC)CC
InChIInChI=1S/C20H34S/c1-9-17(19(7,11-3)12-4)15-16-18(10-2)21-20(8,13-5)14-6/h9-10,15-16H,1-2,11-14H2,3-8H3/b17-15+,18-16+
InChIKeyQUWOBYRVXXKXRO-YTEMWHBBSA-N
XLogP7.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.56
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-6-ethenyl-7-ethyl-7-methyl-3-(3-methylpentan-3-ylsulfanyl)nona-1,3,5-triene?
The IUPAC name of (3E,5E)-6-ethenyl-7-ethyl-7-methyl-3-(3-methylpentan-3-ylsulfanyl)nona-1,3,5-triene (CID 167274344) is (3E,5E)-6-ethenyl-7-ethyl-7-methyl-3-(3-methylpentan-3-ylsulfanyl)nona-1,3,5-triene.
What is the SMILES notation for (3E,5E)-6-ethenyl-7-ethyl-7-methyl-3-(3-methylpentan-3-ylsulfanyl)nona-1,3,5-triene?
The canonical SMILES for (3E,5E)-6-ethenyl-7-ethyl-7-methyl-3-(3-methylpentan-3-ylsulfanyl)nona-1,3,5-triene is C=C/C(=C\C=C(/C=C)C(C)(CC)CC)SC(C)(CC)CC.
What is the InChIKey of (3E,5E)-6-ethenyl-7-ethyl-7-methyl-3-(3-methylpentan-3-ylsulfanyl)nona-1,3,5-triene?
The InChIKey is QUWOBYRVXXKXRO-YTEMWHBBSA-N. The full InChI is InChI=1S/C20H34S/c1-9-17(19(7,11-3)12-4)15-16-18(10-2)21-20(8,13-5)14-6/h9-10,15-16H,1-2,11-14H2,3-8H3/b17-15+,18-16+.
What are the key properties of (3E,5E)-6-ethenyl-7-ethyl-7-methyl-3-(3-methylpentan-3-ylsulfanyl)nona-1,3,5-triene?
(3E,5E)-6-ethenyl-7-ethyl-7-methyl-3-(3-methylpentan-3-ylsulfanyl)nona-1,3,5-triene has a molecular weight of 306.56 g/mol, XLogP of 7.31, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-6-ethenyl-7-ethyl-7-methyl-3-(3-methylpentan-3-ylsulfanyl)nona-1,3,5-triene is sourced from PubChem (CID 167274344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).