dicyclohexyl 3-hydroxy-4-methylthiophene-2,5-dicarboxylate

C19H26O5S — CID 70371610

IUPACdicyclohexyl 3-hydroxy-4-methylthiophene-2,5-dicarboxylate
SMILESCc1c(C(=O)OC2CCCCC2)sc(C(=O)OC2CCCCC2)c1O
InChIInChI=1S/C19H26O5S/c1-12-15(20)17(19(22)24-14-10-6-3-7-11-14)25-16(12)18(21)23-13-8-4-2-5-9-13/h13-14,20H,2-11H2,1H3
InChIKeyNCKDNXDHPJYNSV-UHFFFAOYSA-N
MW366.48 g/mol
LogP4.74
Rot. Bonds4

About dicyclohexyl 3-hydroxy-4-methylthiophene-2,5-dicarboxylate

dicyclohexyl 3-hydroxy-4-methylthiophene-2,5-dicarboxylate (PubChem CID 70371610) has the molecular formula C19H26O5S and a molecular weight of 366.48 g/mol. Its IUPAC name is dicyclohexyl 3-hydroxy-4-methylthiophene-2,5-dicarboxylate.

Molecular Properties

Compound Namedicyclohexyl 3-hydroxy-4-methylthiophene-2,5-dicarboxylate
PubChem CID70371610
Molecular FormulaC19H26O5S
Molecular Weight366.48 g/mol
Exact Mass366.15
IUPAC Namedicyclohexyl 3-hydroxy-4-methylthiophene-2,5-dicarboxylate
SMILESCc1c(C(=O)OC2CCCCC2)sc(C(=O)OC2CCCCC2)c1O
InChIInChI=1S/C19H26O5S/c1-12-15(20)17(19(22)24-14-10-6-3-7-11-14)25-16(12)18(21)23-13-8-4-2-5-9-13/h13-14,20H,2-11H2,1H3
InChIKeyNCKDNXDHPJYNSV-UHFFFAOYSA-N
XLogP4.74
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dicyclohexyl 3-hydroxy-4-methylthiophene-2,5-dicarboxylate?
The IUPAC name of dicyclohexyl 3-hydroxy-4-methylthiophene-2,5-dicarboxylate (CID 70371610) is dicyclohexyl 3-hydroxy-4-methylthiophene-2,5-dicarboxylate.
What is the SMILES notation for dicyclohexyl 3-hydroxy-4-methylthiophene-2,5-dicarboxylate?
The canonical SMILES for dicyclohexyl 3-hydroxy-4-methylthiophene-2,5-dicarboxylate is Cc1c(C(=O)OC2CCCCC2)sc(C(=O)OC2CCCCC2)c1O.
What is the InChIKey of dicyclohexyl 3-hydroxy-4-methylthiophene-2,5-dicarboxylate?
The InChIKey is NCKDNXDHPJYNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O5S/c1-12-15(20)17(19(22)24-14-10-6-3-7-11-14)25-16(12)18(21)23-13-8-4-2-5-9-13/h13-14,20H,2-11H2,1H3.
What are the key properties of dicyclohexyl 3-hydroxy-4-methylthiophene-2,5-dicarboxylate?
dicyclohexyl 3-hydroxy-4-methylthiophene-2,5-dicarboxylate has a molecular weight of 366.48 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl 3-hydroxy-4-methylthiophene-2,5-dicarboxylate is sourced from PubChem (CID 70371610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).