5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylcyclopenta-1,3-diene

C25H44S — CID 59671943

IUPAC5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylcyclopenta-1,3-diene
SMILESC/C(=C\CSC1C=CC=C1)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C25H44S/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-16-24(5)19-20-26-25-17-6-7-18-25/h6-7,17-19,21-23,25H,8-16,20H2,1-5H3/b24-19+
InChIKeyMUZHAMXAFDBOJD-LYBHJNIJSA-N
MW376.69 g/mol
LogP8.60
Rot. Bonds15

About 5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylcyclopenta-1,3-diene

5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylcyclopenta-1,3-diene (PubChem CID 59671943) has the molecular formula C25H44S and a molecular weight of 376.69 g/mol. Its IUPAC name is 5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylcyclopenta-1,3-diene.

Molecular Properties

Compound Name5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylcyclopenta-1,3-diene
PubChem CID59671943
Molecular FormulaC25H44S
Molecular Weight376.69 g/mol
Exact Mass376.32
IUPAC Name5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylcyclopenta-1,3-diene
SMILESC/C(=C\CSC1C=CC=C1)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C25H44S/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-16-24(5)19-20-26-25-17-6-7-18-25/h6-7,17-19,21-23,25H,8-16,20H2,1-5H3/b24-19+
InChIKeyMUZHAMXAFDBOJD-LYBHJNIJSA-N
XLogP8.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.69
LogP ≤ 58.60
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 5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylcyclopenta-1,3-diene?
The IUPAC name of 5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylcyclopenta-1,3-diene (CID 59671943) is 5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylcyclopenta-1,3-diene.
What is the SMILES notation for 5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylcyclopenta-1,3-diene?
The canonical SMILES for 5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylcyclopenta-1,3-diene is C/C(=C\CSC1C=CC=C1)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of 5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylcyclopenta-1,3-diene?
The InChIKey is MUZHAMXAFDBOJD-LYBHJNIJSA-N. The full InChI is InChI=1S/C25H44S/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-16-24(5)19-20-26-25-17-6-7-18-25/h6-7,17-19,21-23,25H,8-16,20H2,1-5H3/b24-19+.
What are the key properties of 5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylcyclopenta-1,3-diene?
5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylcyclopenta-1,3-diene has a molecular weight of 376.69 g/mol, XLogP of 8.60, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylcyclopenta-1,3-diene is sourced from PubChem (CID 59671943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).