[2,6-dimethoxy-4-[(E)-5-methylsulfanylpent-4-enyl]phenyl] 2,2-dimethylpropanoate

C19H28O4S — CID 10498210

IUPAC[2,6-dimethoxy-4-[(E)-5-methylsulfanylpent-4-enyl]phenyl] 2,2-dimethylpropanoate
SMILESCOc1cc(CCC/C=C/SC)cc(OC)c1OC(=O)C(C)(C)C
InChIInChI=1S/C19H28O4S/c1-19(2,3)18(20)23-17-15(21-4)12-14(13-16(17)22-5)10-8-7-9-11-24-6/h9,11-13H,7-8,10H2,1-6H3/b11-9+
InChIKeyYSQTVFKGHITUJE-PKNBQFBNSA-N
MW352.50 g/mol
LogP4.85
Rot. Bonds8

About [2,6-dimethoxy-4-[(E)-5-methylsulfanylpent-4-enyl]phenyl] 2,2-dimethylpropanoate

[2,6-dimethoxy-4-[(E)-5-methylsulfanylpent-4-enyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 10498210) has the molecular formula C19H28O4S and a molecular weight of 352.50 g/mol. Its IUPAC name is [2,6-dimethoxy-4-[(E)-5-methylsulfanylpent-4-enyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2,6-dimethoxy-4-[(E)-5-methylsulfanylpent-4-enyl]phenyl] 2,2-dimethylpropanoate
PubChem CID10498210
Molecular FormulaC19H28O4S
Molecular Weight352.50 g/mol
Exact Mass352.17
IUPAC Name[2,6-dimethoxy-4-[(E)-5-methylsulfanylpent-4-enyl]phenyl] 2,2-dimethylpropanoate
SMILESCOc1cc(CCC/C=C/SC)cc(OC)c1OC(=O)C(C)(C)C
InChIInChI=1S/C19H28O4S/c1-19(2,3)18(20)23-17-15(21-4)12-14(13-16(17)22-5)10-8-7-9-11-24-6/h9,11-13H,7-8,10H2,1-6H3/b11-9+
InChIKeyYSQTVFKGHITUJE-PKNBQFBNSA-N
XLogP4.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,6-dimethoxy-4-[(E)-5-methylsulfanylpent-4-enyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [2,6-dimethoxy-4-[(E)-5-methylsulfanylpent-4-enyl]phenyl] 2,2-dimethylpropanoate (CID 10498210) is [2,6-dimethoxy-4-[(E)-5-methylsulfanylpent-4-enyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2,6-dimethoxy-4-[(E)-5-methylsulfanylpent-4-enyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2,6-dimethoxy-4-[(E)-5-methylsulfanylpent-4-enyl]phenyl] 2,2-dimethylpropanoate is COc1cc(CCC/C=C/SC)cc(OC)c1OC(=O)C(C)(C)C.
What is the InChIKey of [2,6-dimethoxy-4-[(E)-5-methylsulfanylpent-4-enyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is YSQTVFKGHITUJE-PKNBQFBNSA-N. The full InChI is InChI=1S/C19H28O4S/c1-19(2,3)18(20)23-17-15(21-4)12-14(13-16(17)22-5)10-8-7-9-11-24-6/h9,11-13H,7-8,10H2,1-6H3/b11-9+.
What are the key properties of [2,6-dimethoxy-4-[(E)-5-methylsulfanylpent-4-enyl]phenyl] 2,2-dimethylpropanoate?
[2,6-dimethoxy-4-[(E)-5-methylsulfanylpent-4-enyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 352.50 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethoxy-4-[(E)-5-methylsulfanylpent-4-enyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10498210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).