[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbenzene

C26H44S — CID 59671970

IUPAC[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbenzene
SMILESC/C(=C\CSc1ccccc1)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C26H44S/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26-18-7-6-8-19-26/h6-8,18-20,22-24H,9-17,21H2,1-5H3/b25-20+
InChIKeyCBJRLYQRROFUAO-LKUDQCMESA-N
MW388.71 g/mol
LogP9.16
Rot. Bonds15

About [(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbenzene

[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbenzene (PubChem CID 59671970) has the molecular formula C26H44S and a molecular weight of 388.71 g/mol. Its IUPAC name is [(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbenzene.

Molecular Properties

Compound Name[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbenzene
PubChem CID59671970
Molecular FormulaC26H44S
Molecular Weight388.71 g/mol
Exact Mass388.32
IUPAC Name[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbenzene
SMILESC/C(=C\CSc1ccccc1)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C26H44S/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26-18-7-6-8-19-26/h6-8,18-20,22-24H,9-17,21H2,1-5H3/b25-20+
InChIKeyCBJRLYQRROFUAO-LKUDQCMESA-N
XLogP9.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.71
LogP ≤ 59.16
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-tetramethylhexadec-2-enyl]sulfanylbenzene?
The IUPAC name of [(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbenzene (CID 59671970) is [(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbenzene.
What is the SMILES notation for [(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbenzene?
The canonical SMILES for [(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbenzene is C/C(=C\CSc1ccccc1)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of [(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbenzene?
The InChIKey is CBJRLYQRROFUAO-LKUDQCMESA-N. The full InChI is InChI=1S/C26H44S/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26-18-7-6-8-19-26/h6-8,18-20,22-24H,9-17,21H2,1-5H3/b25-20+.
What are the key properties of [(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbenzene?
[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbenzene has a molecular weight of 388.71 g/mol, XLogP of 9.16, 15 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-tetramethylhexadec-2-enyl]sulfanylbenzene is sourced from PubChem (CID 59671970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).