ethyl 4-octyl-5-phenyl-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate

C24H36O2S — CID 10644011

IUPACethyl 4-octyl-5-phenyl-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate
SMILESCCCCCCCCC1=C(C(=O)OCC)C(C(C)C)SC1c1ccccc1
InChIInChI=1S/C24H36O2S/c1-5-7-8-9-10-14-17-20-21(24(25)26-6-2)22(18(3)4)27-23(20)19-15-12-11-13-16-19/h11-13,15-16,18,22-23H,5-10,14,17H2,1-4H3
InChIKeyBTQRNCFZQBYZNV-UHFFFAOYSA-N
MW388.62 g/mol
LogP7.11
Rot. Bonds11

About ethyl 4-octyl-5-phenyl-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate

ethyl 4-octyl-5-phenyl-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate (PubChem CID 10644011) has the molecular formula C24H36O2S and a molecular weight of 388.62 g/mol. Its IUPAC name is ethyl 4-octyl-5-phenyl-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-octyl-5-phenyl-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate
PubChem CID10644011
Molecular FormulaC24H36O2S
Molecular Weight388.62 g/mol
Exact Mass388.24
IUPAC Nameethyl 4-octyl-5-phenyl-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate
SMILESCCCCCCCCC1=C(C(=O)OCC)C(C(C)C)SC1c1ccccc1
InChIInChI=1S/C24H36O2S/c1-5-7-8-9-10-14-17-20-21(24(25)26-6-2)22(18(3)4)27-23(20)19-15-12-11-13-16-19/h11-13,15-16,18,22-23H,5-10,14,17H2,1-4H3
InChIKeyBTQRNCFZQBYZNV-UHFFFAOYSA-N
XLogP7.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.62
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-octyl-5-phenyl-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate?
The IUPAC name of ethyl 4-octyl-5-phenyl-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate (CID 10644011) is ethyl 4-octyl-5-phenyl-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-octyl-5-phenyl-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate?
The canonical SMILES for ethyl 4-octyl-5-phenyl-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate is CCCCCCCCC1=C(C(=O)OCC)C(C(C)C)SC1c1ccccc1.
What is the InChIKey of ethyl 4-octyl-5-phenyl-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate?
The InChIKey is BTQRNCFZQBYZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O2S/c1-5-7-8-9-10-14-17-20-21(24(25)26-6-2)22(18(3)4)27-23(20)19-15-12-11-13-16-19/h11-13,15-16,18,22-23H,5-10,14,17H2,1-4H3.
What are the key properties of ethyl 4-octyl-5-phenyl-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate?
ethyl 4-octyl-5-phenyl-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate has a molecular weight of 388.62 g/mol, XLogP of 7.11, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-octyl-5-phenyl-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate is sourced from PubChem (CID 10644011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).