(E)-3,7,11,15-tetramethyl-1-methylsulfanylhexadec-2-ene

C21H42S — CID 135231893

IUPAC(E)-3,7,11,15-tetramethyl-1-methylsulfanylhexadec-2-ene
SMILESCSC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C21H42S/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-21(5)16-17-22-6/h16,18-20H,7-15,17H2,1-6H3/b21-16+
InChIKeyDXJSZZYDGOJJJN-LTGZKZEYSA-N
MW326.63 g/mol
LogP7.73
Rot. Bonds14

About (E)-3,7,11,15-tetramethyl-1-methylsulfanylhexadec-2-ene

(E)-3,7,11,15-tetramethyl-1-methylsulfanylhexadec-2-ene (PubChem CID 135231893) has the molecular formula C21H42S and a molecular weight of 326.63 g/mol. Its IUPAC name is (E)-3,7,11,15-tetramethyl-1-methylsulfanylhexadec-2-ene.

Molecular Properties

Compound Name(E)-3,7,11,15-tetramethyl-1-methylsulfanylhexadec-2-ene
PubChem CID135231893
Molecular FormulaC21H42S
Molecular Weight326.63 g/mol
Exact Mass326.30
IUPAC Name(E)-3,7,11,15-tetramethyl-1-methylsulfanylhexadec-2-ene
SMILESCSC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C21H42S/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-21(5)16-17-22-6/h16,18-20H,7-15,17H2,1-6H3/b21-16+
InChIKeyDXJSZZYDGOJJJN-LTGZKZEYSA-N
XLogP7.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.63
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (E)-3,7,11,15-tetramethyl-1-methylsulfanylhexadec-2-ene?
The IUPAC name of (E)-3,7,11,15-tetramethyl-1-methylsulfanylhexadec-2-ene (CID 135231893) is (E)-3,7,11,15-tetramethyl-1-methylsulfanylhexadec-2-ene.
What is the SMILES notation for (E)-3,7,11,15-tetramethyl-1-methylsulfanylhexadec-2-ene?
The canonical SMILES for (E)-3,7,11,15-tetramethyl-1-methylsulfanylhexadec-2-ene is CSC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of (E)-3,7,11,15-tetramethyl-1-methylsulfanylhexadec-2-ene?
The InChIKey is DXJSZZYDGOJJJN-LTGZKZEYSA-N. The full InChI is InChI=1S/C21H42S/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-21(5)16-17-22-6/h16,18-20H,7-15,17H2,1-6H3/b21-16+.
What are the key properties of (E)-3,7,11,15-tetramethyl-1-methylsulfanylhexadec-2-ene?
(E)-3,7,11,15-tetramethyl-1-methylsulfanylhexadec-2-ene has a molecular weight of 326.63 g/mol, XLogP of 7.73, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,7,11,15-tetramethyl-1-methylsulfanylhexadec-2-ene is sourced from PubChem (CID 135231893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).