methyl 5-[3-[2-[4-[(E)-hex-1-enyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate

C26H32O3S — CID 143942260

IUPACmethyl 5-[3-[2-[4-[(E)-hex-1-enyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate
SMILESCCCC/C=C/c1ccc(C2C(=O)CCC2CCCc2ccc(C(=O)OC)s2)cc1
InChIInChI=1S/C26H32O3S/c1-3-4-5-6-8-19-11-13-21(14-12-19)25-20(15-17-23(25)27)9-7-10-22-16-18-24(30-22)26(28)29-2/h6,8,11-14,16,18,20,25H,3-5,7,9-10,15,17H2,1-2H3/b8-6+
InChIKeyJOYJAXAHYQSHKN-SOFGYWHQSA-N
MW424.61 g/mol
LogP6.82
Rot. Bonds10

About methyl 5-[3-[2-[4-[(E)-hex-1-enyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate

methyl 5-[3-[2-[4-[(E)-hex-1-enyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate (PubChem CID 143942260) has the molecular formula C26H32O3S and a molecular weight of 424.61 g/mol. Its IUPAC name is methyl 5-[3-[2-[4-[(E)-hex-1-enyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[2-[4-[(E)-hex-1-enyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate
PubChem CID143942260
Molecular FormulaC26H32O3S
Molecular Weight424.61 g/mol
Exact Mass424.21
IUPAC Namemethyl 5-[3-[2-[4-[(E)-hex-1-enyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate
SMILESCCCC/C=C/c1ccc(C2C(=O)CCC2CCCc2ccc(C(=O)OC)s2)cc1
InChIInChI=1S/C26H32O3S/c1-3-4-5-6-8-19-11-13-21(14-12-19)25-20(15-17-23(25)27)9-7-10-22-16-18-24(30-22)26(28)29-2/h6,8,11-14,16,18,20,25H,3-5,7,9-10,15,17H2,1-2H3/b8-6+
InChIKeyJOYJAXAHYQSHKN-SOFGYWHQSA-N
XLogP6.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.61
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[2-[4-[(E)-hex-1-enyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-[2-[4-[(E)-hex-1-enyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate (CID 143942260) is methyl 5-[3-[2-[4-[(E)-hex-1-enyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[2-[4-[(E)-hex-1-enyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[2-[4-[(E)-hex-1-enyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate is CCCC/C=C/c1ccc(C2C(=O)CCC2CCCc2ccc(C(=O)OC)s2)cc1.
What is the InChIKey of methyl 5-[3-[2-[4-[(E)-hex-1-enyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate?
The InChIKey is JOYJAXAHYQSHKN-SOFGYWHQSA-N. The full InChI is InChI=1S/C26H32O3S/c1-3-4-5-6-8-19-11-13-21(14-12-19)25-20(15-17-23(25)27)9-7-10-22-16-18-24(30-22)26(28)29-2/h6,8,11-14,16,18,20,25H,3-5,7,9-10,15,17H2,1-2H3/b8-6+.
What are the key properties of methyl 5-[3-[2-[4-[(E)-hex-1-enyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate?
methyl 5-[3-[2-[4-[(E)-hex-1-enyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate has a molecular weight of 424.61 g/mol, XLogP of 6.82, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[2-[4-[(E)-hex-1-enyl]phenyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 143942260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).