8-ethenyl-9,10,11-trimethyl-5-(3-methylbut-2-enylsulfanyl)-3-methylidenetetradeca-1,7-diene

C25H42S — CID 123276080

IUPAC8-ethenyl-9,10,11-trimethyl-5-(3-methylbut-2-enylsulfanyl)-3-methylidenetetradeca-1,7-diene
SMILESC=CC(=C)CC(CC=C(C=C)C(C)C(C)C(C)CCC)SCC=C(C)C
InChIInChI=1S/C25H42S/c1-10-13-21(7)22(8)23(9)24(12-3)14-15-25(18-20(6)11-2)26-17-16-19(4)5/h11-12,14,16,21-23,25H,2-3,6,10,13,15,17-18H2,1,4-5,7-9H3
InChIKeyJKLNYBDJHPLTBN-UHFFFAOYSA-N
MW374.68 g/mol
LogP8.40
Rot. Bonds14

About 8-ethenyl-9,10,11-trimethyl-5-(3-methylbut-2-enylsulfanyl)-3-methylidenetetradeca-1,7-diene

8-ethenyl-9,10,11-trimethyl-5-(3-methylbut-2-enylsulfanyl)-3-methylidenetetradeca-1,7-diene (PubChem CID 123276080) has the molecular formula C25H42S and a molecular weight of 374.68 g/mol. Its IUPAC name is 8-ethenyl-9,10,11-trimethyl-5-(3-methylbut-2-enylsulfanyl)-3-methylidenetetradeca-1,7-diene.

Molecular Properties

Compound Name8-ethenyl-9,10,11-trimethyl-5-(3-methylbut-2-enylsulfanyl)-3-methylidenetetradeca-1,7-diene
PubChem CID123276080
Molecular FormulaC25H42S
Molecular Weight374.68 g/mol
Exact Mass374.30
IUPAC Name8-ethenyl-9,10,11-trimethyl-5-(3-methylbut-2-enylsulfanyl)-3-methylidenetetradeca-1,7-diene
SMILESC=CC(=C)CC(CC=C(C=C)C(C)C(C)C(C)CCC)SCC=C(C)C
InChIInChI=1S/C25H42S/c1-10-13-21(7)22(8)23(9)24(12-3)14-15-25(18-20(6)11-2)26-17-16-19(4)5/h11-12,14,16,21-23,25H,2-3,6,10,13,15,17-18H2,1,4-5,7-9H3
InChIKeyJKLNYBDJHPLTBN-UHFFFAOYSA-N
XLogP8.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.68
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-ethenyl-9,10,11-trimethyl-5-(3-methylbut-2-enylsulfanyl)-3-methylidenetetradeca-1,7-diene?
The IUPAC name of 8-ethenyl-9,10,11-trimethyl-5-(3-methylbut-2-enylsulfanyl)-3-methylidenetetradeca-1,7-diene (CID 123276080) is 8-ethenyl-9,10,11-trimethyl-5-(3-methylbut-2-enylsulfanyl)-3-methylidenetetradeca-1,7-diene.
What is the SMILES notation for 8-ethenyl-9,10,11-trimethyl-5-(3-methylbut-2-enylsulfanyl)-3-methylidenetetradeca-1,7-diene?
The canonical SMILES for 8-ethenyl-9,10,11-trimethyl-5-(3-methylbut-2-enylsulfanyl)-3-methylidenetetradeca-1,7-diene is C=CC(=C)CC(CC=C(C=C)C(C)C(C)C(C)CCC)SCC=C(C)C.
What is the InChIKey of 8-ethenyl-9,10,11-trimethyl-5-(3-methylbut-2-enylsulfanyl)-3-methylidenetetradeca-1,7-diene?
The InChIKey is JKLNYBDJHPLTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42S/c1-10-13-21(7)22(8)23(9)24(12-3)14-15-25(18-20(6)11-2)26-17-16-19(4)5/h11-12,14,16,21-23,25H,2-3,6,10,13,15,17-18H2,1,4-5,7-9H3.
What are the key properties of 8-ethenyl-9,10,11-trimethyl-5-(3-methylbut-2-enylsulfanyl)-3-methylidenetetradeca-1,7-diene?
8-ethenyl-9,10,11-trimethyl-5-(3-methylbut-2-enylsulfanyl)-3-methylidenetetradeca-1,7-diene has a molecular weight of 374.68 g/mol, XLogP of 8.40, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethenyl-9,10,11-trimethyl-5-(3-methylbut-2-enylsulfanyl)-3-methylidenetetradeca-1,7-diene is sourced from PubChem (CID 123276080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).