methyl 5-[3-[2-[4-(1-hydroxyheptan-2-yl)phenyl]-5-oxocyclopentyl]propyl]thiophene-2-carboxylate

C27H36O4S — CID 129084193

IUPACmethyl 5-[3-[2-[4-(1-hydroxyheptan-2-yl)phenyl]-5-oxocyclopentyl]propyl]thiophene-2-carboxylate
SMILESCCCCCC(CO)c1ccc(C2CCC(=O)C2CCCc2ccc(C(=O)OC)s2)cc1
InChIInChI=1S/C27H36O4S/c1-3-4-5-7-21(18-28)19-10-12-20(13-11-19)23-15-16-25(29)24(23)9-6-8-22-14-17-26(32-22)27(30)31-2/h10-14,17,21,23-24,28H,3-9,15-16,18H2,1-2H3
InChIKeyFYDPIKWIKNFLOO-UHFFFAOYSA-N
MW456.65 g/mol
LogP6.28
Rot. Bonds12

About methyl 5-[3-[2-[4-(1-hydroxyheptan-2-yl)phenyl]-5-oxocyclopentyl]propyl]thiophene-2-carboxylate

methyl 5-[3-[2-[4-(1-hydroxyheptan-2-yl)phenyl]-5-oxocyclopentyl]propyl]thiophene-2-carboxylate (PubChem CID 129084193) has the molecular formula C27H36O4S and a molecular weight of 456.65 g/mol. Its IUPAC name is methyl 5-[3-[2-[4-(1-hydroxyheptan-2-yl)phenyl]-5-oxocyclopentyl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[2-[4-(1-hydroxyheptan-2-yl)phenyl]-5-oxocyclopentyl]propyl]thiophene-2-carboxylate
PubChem CID129084193
Molecular FormulaC27H36O4S
Molecular Weight456.65 g/mol
Exact Mass456.23
IUPAC Namemethyl 5-[3-[2-[4-(1-hydroxyheptan-2-yl)phenyl]-5-oxocyclopentyl]propyl]thiophene-2-carboxylate
SMILESCCCCCC(CO)c1ccc(C2CCC(=O)C2CCCc2ccc(C(=O)OC)s2)cc1
InChIInChI=1S/C27H36O4S/c1-3-4-5-7-21(18-28)19-10-12-20(13-11-19)23-15-16-25(29)24(23)9-6-8-22-14-17-26(32-22)27(30)31-2/h10-14,17,21,23-24,28H,3-9,15-16,18H2,1-2H3
InChIKeyFYDPIKWIKNFLOO-UHFFFAOYSA-N
XLogP6.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.65
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1-hydroxyheptan-2-yl)phenyl]-5-oxocyclopentyl]propyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-[2-[4-(1-hydroxyheptan-2-yl)phenyl]-5-oxocyclopentyl]propyl]thiophene-2-carboxylate (CID 129084193) is methyl 5-[3-[2-[4-(1-hydroxyheptan-2-yl)phenyl]-5-oxocyclopentyl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[2-[4-(1-hydroxyheptan-2-yl)phenyl]-5-oxocyclopentyl]propyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[2-[4-(1-hydroxyheptan-2-yl)phenyl]-5-oxocyclopentyl]propyl]thiophene-2-carboxylate is CCCCCC(CO)c1ccc(C2CCC(=O)C2CCCc2ccc(C(=O)OC)s2)cc1.
What is the InChIKey of methyl 5-[3-[2-[4-(1-hydroxyheptan-2-yl)phenyl]-5-oxocyclopentyl]propyl]thiophene-2-carboxylate?
The InChIKey is FYDPIKWIKNFLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O4S/c1-3-4-5-7-21(18-28)19-10-12-20(13-11-19)23-15-16-25(29)24(23)9-6-8-22-14-17-26(32-22)27(30)31-2/h10-14,17,21,23-24,28H,3-9,15-16,18H2,1-2H3.
What are the key properties of methyl 5-[3-[2-[4-(1-hydroxyheptan-2-yl)phenyl]-5-oxocyclopentyl]propyl]thiophene-2-carboxylate?
methyl 5-[3-[2-[4-(1-hydroxyheptan-2-yl)phenyl]-5-oxocyclopentyl]propyl]thiophene-2-carboxylate has a molecular weight of 456.65 g/mol, XLogP of 6.28, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[2-[4-(1-hydroxyheptan-2-yl)phenyl]-5-oxocyclopentyl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 129084193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).